<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema"
        xmlns:cc="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:cml="http://www.xml-cml.org/schema"
        xmlns:cmlx="http://www.xml-cml.org/schema/cmlx"
        xmlns:convention="http://www.xml-cml.org/convention/"
        xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/"
        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        xmlns:si="http://www.xml-cml.org/unit/si/"
        xmlns:v="http://www.iochem-bd.org/dictionary/vasp/"
        xmlns:xi="http://www.w3.org/2001/XInclude"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
        convention="convention:compchem"
        id="vasp.outcar">
   <module dictRef="cc:jobList" id="jobList1">
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">vasp</scalar>
               </parameter>
               <parameter dictRef="cc:programVersion">
                  <scalar dataType="xsd:string">6.3.2</scalar>
               </parameter>
               <parameter dictRef="cc:subversion">
                  <scalar dataType="xsd:string">27Jun22 (build Feb 11 2023 09:31:23) complex</scalar>
               </parameter>
               <parameter dictRef="v:platform">
                  <scalar dataType="xsd:string">LinuxIFC</scalar>
               </parameter>
               <parameter dictRef="cc:rundate">
                  <scalar dataType="xsd:date">2023-12-24T07:35:29.000</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <molecule id="initial">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                  <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
               </crystal>
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                        xFract="0.2500"
                        y3="2.1100"
                        yFract="0.2500"
                        z3="6.32958876"
                        zFract="0.28485998"/>
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                        id="a2"
                        x3="2.1100"
                        xFract="0.2500"
                        y3="4.2200"
                        yFract="0.5000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
                        id="a3"
                        x3="2.1100"
                        xFract="0.2500"
                        y3="6.3300"
                        yFract="0.7500"
                        z3="2.109789"
                        zFract="0.09495"/>
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                        yFract="0.2500"
                        z3="0.0000"
                        zFract="0.0000"/>
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                        x3="4.2200"
                        xFract="0.5000"
                        y3="6.3300"
                        yFract="0.7500"
                        z3="8.43960018"
                        zFract="0.37981999"/>
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                        id="a7"
                        x3="2.1100"
                        xFract="0.2500"
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                        z3="0.0000"
                        zFract="0.0000"/>
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                        xFract="0.0000"
                        y3="2.1100"
                        yFract="0.2500"
                        z3="8.43960018"
                        zFract="0.37981999"/>
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                        id="a9"
                        x3="6.3300"
                        xFract="0.7500"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="0.0000"
                        zFract="0.0000"/>
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                        xFract="0.0000"
                        y3="4.2200"
                        yFract="0.5000"
                        z3="6.32958876"
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                        id="a12"
                        x3="4.2200"
                        xFract="0.5000"
                        y3="4.2200"
                        yFract="0.5000"
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                        x3="4.2200"
                        xFract="0.5000"
                        y3="2.1100"
                        yFract="0.2500"
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                        zFract="0.28485998"/>
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                        id="a15"
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                        y3="2.1100"
                        yFract="0.2500"
                        z3="2.109789"
                        zFract="0.09495"/>
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                        x3="2.1100"
                        xFract="0.2500"
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                        xFract="0.5000"
                        y3="4.2200"
                        yFract="0.5000"
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                        zFract="0.28485998"/>
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                        id="a19"
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                        xFract="0.0000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="2.109789"
                        zFract="0.09495"/>
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                        id="a20"
                        x3="4.2200"
                        xFract="0.5000"
                        y3="2.1100"
                        yFract="0.2500"
                        z3="8.43960018"
                        zFract="0.37981999"/>
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                        xFract="0.7500"
                        y3="4.2200"
                        yFract="0.5000"
                        z3="4.2198002"
                        zFract="0.18991"/>
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                        id="a22"
                        x3="6.3300"
                        xFract="0.7500"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="8.43960018"
                        zFract="0.37981999"/>
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                        x3="0.0000"
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                        zFract="0.0000"/>
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                        id="a24"
                        x3="6.3300"
                        xFract="0.7500"
                        y3="2.1100"
                        yFract="0.2500"
                        z3="2.109789"
                        zFract="0.09495"/>
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                        id="a25"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="2.1100"
                        yFract="0.2500"
                        z3="0.0000"
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                        id="a26"
                        x3="0.0000"
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                        y3="6.3300"
                        yFract="0.7500"
                        z3="4.2198002"
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                        id="a27"
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                        xFract="0.7500"
                        y3="4.2200"
                        yFract="0.5000"
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                        zFract="0.0000"/>
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                        id="a28"
                        x3="6.3300"
                        xFract="0.7500"
                        y3="6.3300"
                        yFract="0.7500"
                        z3="6.32958876"
                        zFract="0.28485998"/>
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                        id="a29"
                        x3="4.2200"
                        xFract="0.5000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="6.32958876"
                        zFract="0.28485998"/>
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                  <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
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                  <bond atomRefs2="a35 a74" order="S"/>
                  <bond atomRefs2="a35 a80" order="S"/>
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                  <bond atomRefs2="a35 a60" order="S"/>
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                  <bond atomRefs2="a37 a49" order="S"/>
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                  <bond atomRefs2="a39 a49" order="S"/>
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               <formula concise="Cu10Mg10Ni10O40Zn10">
                  <atomArray count="10 10 10 40 10" elementType="Cu Mg Ni O Zn"/>
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                  <scalar units="unit:dalton">2759.510000000007</scalar>
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               <parameter dictRef="v:ispin">
                  <scalar dataType="xsd:integer">1</scalar>
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               <parameter dictRef="v:ldipol">
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               <parameter dictRef="v:idipol">
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               <parameter dictRef="v:gga">
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               <parameter dictRef="v:voskown">
                  <scalar dataType="xsd:string">0</scalar>
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               <parameter dictRef="v:lhfcalc">
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               <parameter dictRef="v:lhfone">
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                         dictRef="v:pseudopotential"
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               </module>
            </module>
            <module dictRef="cc:userDefinedModule" id="positions">
               <molecule id="calculation.position.2">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
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                           id="a1"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="6.32959"
                           zFract="0.28486004"/>
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                           id="a2"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a4"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="6.32959"
                           zFract="0.28486004"/>
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                           id="a5"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a6"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="8.4396"
                           zFract="0.37981998"/>
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                           id="a7"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a8"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="8.4396"
                           zFract="0.37981998"/>
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                           id="a9"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a10"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="6.32959"
                           zFract="0.28486004"/>
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                           id="a11"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a12"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a13"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="4.2198"
                           zFract="0.18990999"/>
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                           id="a14"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="6.32959"
                           zFract="0.28486004"/>
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                           id="a15"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a16"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="8.4396"
                           zFract="0.37981998"/>
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                           id="a17"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="4.2198"
                           zFract="0.18990999"/>
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                           id="a18"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="6.32959"
                           zFract="0.28486004"/>
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                           id="a19"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a20"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="8.4396"
                           zFract="0.37981998"/>
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                           id="a21"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="4.2198"
                           zFract="0.18990999"/>
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                           id="a22"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="8.4396"
                           zFract="0.37981998"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                     <bond atomRefs2="a32 a50" order="S"/>
                     <bond atomRefs2="a32 a77" order="S"/>
                     <bond atomRefs2="a33 a59" order="S"/>
                     <bond atomRefs2="a33 a60" order="S"/>
                     <bond atomRefs2="a33 a54" order="S"/>
                     <bond atomRefs2="a33 a52" order="S"/>
                     <bond atomRefs2="a33 a74" order="S"/>
                     <bond atomRefs2="a34 a79" order="S"/>
                     <bond atomRefs2="a34 a72" order="S"/>
                     <bond atomRefs2="a34 a71" order="S"/>
                     <bond atomRefs2="a34 a76" order="S"/>
                     <bond atomRefs2="a34 a69" order="S"/>
                     <bond atomRefs2="a35 a74" order="S"/>
                     <bond atomRefs2="a35 a80" order="S"/>
                     <bond atomRefs2="a35 a77" order="S"/>
                     <bond atomRefs2="a35 a60" order="S"/>
                     <bond atomRefs2="a36 a78" order="S"/>
                     <bond atomRefs2="a36 a73" order="S"/>
                     <bond atomRefs2="a36 a71" order="S"/>
                     <bond atomRefs2="a36 a79" order="S"/>
                     <bond atomRefs2="a37 a49" order="S"/>
                     <bond atomRefs2="a37 a44" order="S"/>
                     <bond atomRefs2="a37 a43" order="S"/>
                     <bond atomRefs2="a37 a46" order="S"/>
                     <bond atomRefs2="a37 a56" order="S"/>
                     <bond atomRefs2="a38 a59" order="S"/>
                     <bond atomRefs2="a38 a54" order="S"/>
                     <bond atomRefs2="a38 a53" order="S"/>
                     <bond atomRefs2="a38 a56" order="S"/>
                     <bond atomRefs2="a39 a49" order="S"/>
                     <bond atomRefs2="a39 a42" order="S"/>
                     <bond atomRefs2="a39 a46" order="S"/>
                     <bond atomRefs2="a39 a41" order="S"/>
                     <bond atomRefs2="a39 a66" order="S"/>
                     <bond atomRefs2="a40 a62" order="S"/>
                     <bond atomRefs2="a40 a67" order="S"/>
                     <bond atomRefs2="a40 a70" order="S"/>
                  </bondArray>
                  <formula concise="Cu10Mg10Ni10O40Zn10">
                     <atomArray count="10 10 10 40 10" elementType="Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.3">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ni"
                           id="a1"
                           x3="2.11489"
                           xFract="0.25057938"
                           y3="2.11124"
                           yFract="0.25014692"
                           z3="6.33514"
                           zFract="0.28510981"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="-0.00787"
                           xFract="-0.00093246"
                           y3="-0.00506"
                           yFract="-0.00059953"
                           z3="6.33798"
                           zFract="0.28523762"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.22504"
                           xFract="0.50059716"
                           y3="6.33703"
                           yFract="0.75083294"
                           z3="8.42471"
                           zFract="0.37914986"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="-0.00394"
                           xFract="-0.00046682"
                           y3="2.10676"
                           yFract="0.24961611"
                           z3="8.42647"
                           zFract="0.37922907"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="-0.0036"
                           xFract="-0.00042654"
                           y3="4.22461"
                           yFract="0.50054621"
                           z3="6.3270"
                           zFract="0.28474347"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.23076"
                           xFract="0.50127488"
                           y3="2.10617"
                           yFract="0.24954621"
                           z3="4.23613"
                           zFract="0.19064491"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="2.10764"
                           xFract="0.24972038"
                           y3="6.33319"
                           yFract="0.75037796"
                           z3="6.33059"
                           zFract="0.28490504"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.11069"
                           xFract="0.25008175"
                           y3="-0.0000"
                           yFract="0.0000"
                           z3="8.42327"
                           zFract="0.37908506"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="2.09553"
                           xFract="0.24828555"
                           y3="4.22681"
                           yFract="0.50080687"
                           z3="4.22109"
                           zFract="0.18996805"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.22882"
                           xFract="0.50104502"
                           y3="4.22268"
                           yFract="0.50031754"
                           z3="6.32989"
                           zFract="0.28487354"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.22615"
                           xFract="0.50072867"
                           y3="2.10498"
                           yFract="0.24940521"
                           z3="8.41755"
                           zFract="0.37882763"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.33108"
                           xFract="0.75012796"
                           y3="4.22198"
                           yFract="0.5002346"
                           z3="4.20723"
                           zFract="0.18934428"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="6.32696"
                           xFract="0.74963981"
                           y3="-0.0035"
                           yFract="-0.00041469"
                           z3="8.48338"
                           zFract="0.38179028"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="-0.00212"
                           xFract="-0.00025118"
                           y3="6.32648"
                           yFract="0.74958294"
                           z3="4.20926"
                           zFract="0.18943564"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="6.3281"
                           xFract="0.74977488"
                           y3="6.33259"
                           yFract="0.75030687"
                           z3="6.33922"
                           zFract="0.28529343"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.22677"
                           xFract="0.50080213"
                           y3="0.00013"
                           yFract="0.0000154"
                           z3="6.34259"
                           zFract="0.28544509"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="2.1117"
                           xFract="0.25020142"
                           y3="4.21966"
                           yFract="0.49995972"
                           z3="8.44385"
                           zFract="0.38001125"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.32512"
                           xFract="0.7494218"
                           y3="2.10558"
                           yFract="0.2494763"
                           z3="6.33797"
                           zFract="0.28523717"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.22453"
                           xFract="0.50053673"
                           y3="6.32933"
                           yFract="0.74992062"
                           z3="4.21706"
                           zFract="0.18978668"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.32835"
                           xFract="0.7498045"
                           y3="4.22279"
                           yFract="0.50033057"
                           z3="8.44685"
                           zFract="0.38014626"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="2.10954"
                           xFract="0.2499455"
                           y3="-0.00393"
                           yFract="-0.00046564"
                           z3="4.22697"
                           zFract="0.19023267"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="6.33063"
                           xFract="0.75007464"
                           y3="-0.00319"
                           yFract="-0.00037796"
                           z3="4.22987"
                           zFract="0.19036319"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="-0.00577"
                           xFract="-0.00068365"
                           y3="2.11497"
                           yFract="0.25058886"
                           z3="4.20721"
                           zFract="0.18934338"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="-0.00639"
                           xFract="-0.00075711"
                           y3="6.33284"
                           yFract="0.75033649"
                           z3="8.44333"
                           zFract="0.37998785"/>
                     <atom elementType="O"
                           id="a41"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a42"
                           x3="0.02215"
                           xFract="0.00262441"
                           y3="2.10766"
                           yFract="0.24972275"
                           z3="6.35585"
                           zFract="0.28604185"/>
                     <atom elementType="O"
                           id="a43"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a44"
                           x3="2.0876"
                           xFract="0.24734597"
                           y3="-0.00323"
                           yFract="-0.0003827"
                           z3="6.3468"
                           zFract="0.28563456"/>
                     <atom elementType="O"
                           id="a45"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a46"
                           x3="0.0033"
                           xFract="0.000391"
                           y3="0.00389"
                           yFract="0.0004609"
                           z3="4.22466"
                           zFract="0.19012871"/>
                     <atom elementType="O"
                           id="a47"
                           x3="0.00005"
                           xFract="0.00000592"
                           y3="0.00786"
                           yFract="0.00093128"
                           z3="8.43161"
                           zFract="0.3794604"/>
                     <atom elementType="O"
                           id="a48"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a49"
                           x3="2.13224"
                           xFract="0.25263507"
                           y3="2.12886"
                           yFract="0.2522346"
                           z3="4.20841"
                           zFract="0.18939739"/>
                     <atom elementType="O"
                           id="a50"
                           x3="2.10962"
                           xFract="0.24995498"
                           y3="2.10005"
                           yFract="0.24882109"
                           z3="8.45386"
                           zFract="0.38046175"/>
                     <atom elementType="O"
                           id="a51"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a52"
                           x3="4.20471"
                           xFract="0.49818839"
                           y3="2.13914"
                           yFract="0.25345261"
                           z3="6.32759"
                           zFract="0.28477003"/>
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                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.75277133"
                           y3="0.00662"
                           yFract="0.00078436"
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                           zFract="0.28293744"/>
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
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                           xFract="0.49953318"
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                           xFract="0.7500"
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                           yFract="0.2500"
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                           yFract="0.24897867"
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                           xFract="0.75047986"
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                           xFract="0.0000"
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                     <bond atomRefs2="a29 a44" order="S"/>
                     <bond atomRefs2="a30 a61" order="S"/>
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                     <bond atomRefs2="a31 a68" order="S"/>
                     <bond atomRefs2="a32 a67" order="S"/>
                     <bond atomRefs2="a32 a64" order="S"/>
                     <bond atomRefs2="a32 a70" order="S"/>
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                     <bond atomRefs2="a32 a77" order="S"/>
                     <bond atomRefs2="a33 a52" order="S"/>
                     <bond atomRefs2="a33 a59" order="S"/>
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                     <bond atomRefs2="a33 a60" order="S"/>
                     <bond atomRefs2="a33 a74" order="S"/>
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                     <bond atomRefs2="a34 a69" order="S"/>
                     <bond atomRefs2="a35 a80" order="S"/>
                     <bond atomRefs2="a35 a74" order="S"/>
                     <bond atomRefs2="a35 a77" order="S"/>
                     <bond atomRefs2="a35 a60" order="S"/>
                     <bond atomRefs2="a36 a78" order="S"/>
                     <bond atomRefs2="a36 a73" order="S"/>
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                     <bond atomRefs2="a36 a79" order="S"/>
                     <bond atomRefs2="a37 a46" order="S"/>
                     <bond atomRefs2="a37 a44" order="S"/>
                     <bond atomRefs2="a37 a43" order="S"/>
                     <bond atomRefs2="a37 a49" order="S"/>
                     <bond atomRefs2="a37 a56" order="S"/>
                     <bond atomRefs2="a38 a59" order="S"/>
                     <bond atomRefs2="a38 a54" order="S"/>
                     <bond atomRefs2="a38 a53" order="S"/>
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                     <bond atomRefs2="a39 a46" order="S"/>
                     <bond atomRefs2="a39 a41" order="S"/>
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                     <bond atomRefs2="a39 a66" order="S"/>
                     <bond atomRefs2="a40 a67" order="S"/>
                     <bond atomRefs2="a40 a62" order="S"/>
                     <bond atomRefs2="a40 a70" order="S"/>
                  </bondArray>
                  <formula concise="Cu10Mg10Ni10O40Zn10">
                     <atomArray count="10 10 10 40 10" elementType="Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.4">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
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                           id="a1"
                           x3="2.11954"
                           xFract="0.25113033"
                           y3="2.11242"
                           yFract="0.25028673"
                           z3="6.34042"
                           zFract="0.28534743"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="-0.01536"
                           xFract="-0.00181991"
                           y3="-0.00986"
                           yFract="-0.00116825"
                           z3="6.34597"
                           zFract="0.28559721"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.22983"
                           xFract="0.50116469"
                           y3="6.34371"
                           yFract="0.75162441"
                           z3="8.41055"
                           zFract="0.3785126"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="-0.00769"
                           xFract="-0.00091114"
                           y3="2.10368"
                           yFract="0.24925118"
                           z3="8.41398"
                           zFract="0.37866697"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="-0.00702"
                           xFract="-0.00083175"
                           y3="4.2290"
                           yFract="0.50106635"
                           z3="6.32454"
                           zFract="0.28463276"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.24099"
                           xFract="0.50248697"
                           y3="2.10253"
                           yFract="0.24911493"
                           z3="4.25166"
                           zFract="0.19134383"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="2.10539"
                           xFract="0.24945379"
                           y3="6.33623"
                           yFract="0.75073815"
                           z3="6.33153"
                           zFract="0.28494734"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.11135"
                           xFract="0.25015995"
                           y3="-0.00001"
                           yFract="-0.00000118"
                           z3="8.40773"
                           zFract="0.37838569"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="2.08176"
                           xFract="0.24665403"
                           y3="4.23328"
                           yFract="0.50157346"
                           z3="4.22233"
                           zFract="0.19002385"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.2372"
                           xFract="0.50203791"
                           y3="4.22524"
                           yFract="0.50062085"
                           z3="6.33017"
                           zFract="0.28488614"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.23201"
                           xFract="0.50142299"
                           y3="2.10021"
                           yFract="0.24884005"
                           z3="8.39658"
                           zFract="0.37788389"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.3321"
                           xFract="0.75024882"
                           y3="4.22387"
                           yFract="0.50045853"
                           z3="4.19527"
                           zFract="0.18880603"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="6.32408"
                           xFract="0.74929858"
                           y3="-0.00683"
                           yFract="-0.00080924"
                           z3="8.52503"
                           zFract="0.38366472"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="-0.00413"
                           xFract="-0.00048934"
                           y3="6.32312"
                           yFract="0.74918483"
                           z3="4.19924"
                           zFract="0.1889847"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="6.32629"
                           xFract="0.74956043"
                           y3="6.33505"
                           yFract="0.75059834"
                           z3="6.34838"
                           zFract="0.28570567"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.2332"
                           xFract="0.50156398"
                           y3="0.00026"
                           yFract="0.00003081"
                           z3="6.35495"
                           zFract="0.28600135"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="2.11332"
                           xFract="0.25039336"
                           y3="4.21933"
                           yFract="0.49992062"
                           z3="8.44789"
                           zFract="0.38019307"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.32047"
                           xFract="0.74887085"
                           y3="2.10137"
                           yFract="0.24897749"
                           z3="6.34594"
                           zFract="0.28559586"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.22884"
                           xFract="0.50104739"
                           y3="6.3287"
                           yFract="0.74984597"
                           z3="4.21446"
                           zFract="0.18966967"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.32678"
                           xFract="0.74961848"
                           y3="4.22545"
                           yFract="0.50064573"
                           z3="8.45375"
                           zFract="0.3804568"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="2.1091"
                           xFract="0.24989336"
                           y3="-0.00767"
                           yFract="-0.00090877"
                           z3="4.23379"
                           zFract="0.1905396"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="6.33122"
                           xFract="0.75014455"
                           y3="-0.00622"
                           yFract="-0.00073697"
                           z3="4.23945"
                           zFract="0.19079433"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="-0.01126"
                           xFract="-0.00133412"
                           y3="2.11969"
                           yFract="0.2511481"
                           z3="4.19523"
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                     <bond atomRefs2="a24 a58" order="S"/>
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                     <bond atomRefs2="a25 a45" order="S"/>
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                     <bond atomRefs2="a29 a54" order="S"/>
                     <bond atomRefs2="a29 a56" order="S"/>
                     <bond atomRefs2="a30 a66" order="S"/>
                     <bond atomRefs2="a30 a61" order="S"/>
                     <bond atomRefs2="a30 a63" order="S"/>
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                     <bond atomRefs2="a31 a71" order="S"/>
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                     <bond atomRefs2="a31 a78" order="S"/>
                     <bond atomRefs2="a31 a68" order="S"/>
                     <bond atomRefs2="a32 a64" order="S"/>
                     <bond atomRefs2="a32 a70" order="S"/>
                     <bond atomRefs2="a32 a67" order="S"/>
                     <bond atomRefs2="a32 a50" order="S"/>
                     <bond atomRefs2="a32 a77" order="S"/>
                     <bond atomRefs2="a33 a52" order="S"/>
                     <bond atomRefs2="a33 a59" order="S"/>
                     <bond atomRefs2="a33 a60" order="S"/>
                     <bond atomRefs2="a33 a54" order="S"/>
                     <bond atomRefs2="a33 a74" order="S"/>
                     <bond atomRefs2="a34 a76" order="S"/>
                     <bond atomRefs2="a34 a72" order="S"/>
                     <bond atomRefs2="a34 a79" order="S"/>
                     <bond atomRefs2="a34 a71" order="S"/>
                     <bond atomRefs2="a34 a69" order="S"/>
                     <bond atomRefs2="a35 a74" order="S"/>
                     <bond atomRefs2="a35 a80" order="S"/>
                     <bond atomRefs2="a35 a77" order="S"/>
                     <bond atomRefs2="a35 a60" order="S"/>
                     <bond atomRefs2="a36 a78" order="S"/>
                     <bond atomRefs2="a36 a73" order="S"/>
                     <bond atomRefs2="a36 a71" order="S"/>
                     <bond atomRefs2="a36 a79" order="S"/>
                     <bond atomRefs2="a37 a46" order="S"/>
                     <bond atomRefs2="a37 a44" order="S"/>
                     <bond atomRefs2="a37 a43" order="S"/>
                     <bond atomRefs2="a37 a49" order="S"/>
                     <bond atomRefs2="a37 a56" order="S"/>
                     <bond atomRefs2="a38 a59" order="S"/>
                     <bond atomRefs2="a38 a54" order="S"/>
                     <bond atomRefs2="a38 a53" order="S"/>
                     <bond atomRefs2="a38 a56" order="S"/>
                     <bond atomRefs2="a39 a66" order="S"/>
                     <bond atomRefs2="a39 a46" order="S"/>
                     <bond atomRefs2="a39 a41" order="S"/>
                     <bond atomRefs2="a39 a49" order="S"/>
                     <bond atomRefs2="a39 a42" order="S"/>
                     <bond atomRefs2="a40 a62" order="S"/>
                     <bond atomRefs2="a40 a67" order="S"/>
                     <bond atomRefs2="a40 a70" order="S"/>
                  </bondArray>
                  <formula concise="Cu10Mg10Ni10O40Zn10">
                     <atomArray count="10 10 10 40 10" elementType="Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.6">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
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                           id="a1"
                           x3="2.11355"
                           xFract="0.25042062"
                           y3="2.13653"
                           yFract="0.25314336"
                           z3="6.33225"
                           zFract="0.28497975"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="-0.02112"
                           xFract="-0.00250237"
                           y3="-0.00927"
                           yFract="-0.00109834"
                           z3="6.34257"
                           zFract="0.28544419"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.21913"
                           xFract="0.49989692"
                           y3="6.35244"
                           yFract="0.75265877"
                           z3="8.40331"
                           zFract="0.37818677"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="-0.00236"
                           xFract="-0.00027962"
                           y3="2.0984"
                           yFract="0.24862559"
                           z3="8.41547"
                           zFract="0.37873402"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="0.00835"
                           xFract="0.00098934"
                           y3="4.22937"
                           yFract="0.50111019"
                           z3="6.32384"
                           zFract="0.28460126"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.22437"
                           xFract="0.50051777"
                           y3="2.11717"
                           yFract="0.25084953"
                           z3="4.26315"
                           zFract="0.19186094"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="2.1024"
                           xFract="0.24909953"
                           y3="6.32252"
                           yFract="0.74911374"
                           z3="6.33965"
                           zFract="0.28531278"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.11131"
                           xFract="0.25015521"
                           y3="0.00453"
                           yFract="0.00053673"
                           z3="8.40891"
                           zFract="0.37843879"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="2.09796"
                           xFract="0.24857346"
                           y3="4.22194"
                           yFract="0.50022986"
                           z3="4.22028"
                           zFract="0.18993159"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.22942"
                           xFract="0.50111611"
                           y3="4.23446"
                           yFract="0.50171327"
                           z3="6.30779"
                           zFract="0.28387894"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.22873"
                           xFract="0.50103436"
                           y3="2.09465"
                           yFract="0.24818128"
                           z3="8.3718"
                           zFract="0.37676868"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.31724"
                           xFract="0.74848815"
                           y3="4.22167"
                           yFract="0.50019787"
                           z3="4.16874"
                           zFract="0.18761206"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="6.31731"
                           xFract="0.74849645"
                           y3="-0.00452"
                           yFract="-0.00053555"
                           z3="8.60064"
                           zFract="0.38706751"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="-0.00003"
                           xFract="-0.00000355"
                           y3="6.32032"
                           yFract="0.74885308"
                           z3="4.18953"
                           zFract="0.1885477"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="6.31854"
                           xFract="0.74864218"
                           y3="6.34314"
                           yFract="0.75155687"
                           z3="6.3655"
                           zFract="0.28647615"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.24612"
                           xFract="0.50309479"
                           y3="-0.00898"
                           yFract="-0.00106398"
                           z3="6.36203"
                           zFract="0.28631998"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="2.12137"
                           xFract="0.25134716"
                           y3="4.21703"
                           yFract="0.4996481"
                           z3="8.43513"
                           zFract="0.37961881"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.32519"
                           xFract="0.74943009"
                           y3="2.09432"
                           yFract="0.24814218"
                           z3="6.36776"
                           zFract="0.28657786"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.2253"
                           xFract="0.50062796"
                           y3="6.31161"
                           yFract="0.74782109"
                           z3="4.22689"
                           zFract="0.19022907"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.31957"
                           xFract="0.74876422"
                           y3="4.22628"
                           yFract="0.50074408"
                           z3="8.47317"
                           zFract="0.38133078"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="2.11517"
                           xFract="0.25061256"
                           y3="0.00405"
                           yFract="0.00047986"
                           z3="4.25816"
                           zFract="0.19163636"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="6.32546"
                           xFract="0.74946209"
                           y3="-0.00848"
                           yFract="-0.00100474"
                           z3="4.20374"
                           zFract="0.18918722"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="-0.00454"
                           xFract="-0.00053791"
                           y3="2.12383"
                           yFract="0.25163863"
                           z3="4.19916"
                           zFract="0.1889811"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="-0.00961"
                           xFract="-0.00113863"
                           y3="6.33715"
                           yFract="0.75084716"
                           z3="8.4463"
                           zFract="0.38012151"/>
                     <atom elementType="O"
                           id="a41"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a42"
                           x3="0.07973"
                           xFract="0.00944668"
                           y3="2.09948"
                           yFract="0.24875355"
                           z3="6.39709"
                           zFract="0.28789784"/>
                     <atom elementType="O"
                           id="a43"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a44"
                           x3="2.02912"
                           xFract="0.24041706"
                           y3="-0.00631"
                           yFract="-0.00074763"
                           z3="6.3706"
                           zFract="0.28670567"/>
                     <atom elementType="O"
                           id="a45"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a46"
                           x3="0.03271"
                           xFract="0.00387559"
                           y3="0.02783"
                           yFract="0.00329739"
                           z3="4.23586"
                           zFract="0.19063276"/>
                     <atom elementType="O"
                           id="a47"
                           x3="-0.03441"
                           xFract="-0.00407701"
                           y3="0.01719"
                           yFract="0.00203673"
                           z3="8.41129"
                           zFract="0.3785459"/>
                     <atom elementType="O"
                           id="a48"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a49"
                           x3="2.14535"
                           xFract="0.25418839"
                           y3="2.1326"
                           yFract="0.25267773"
                           z3="4.18968"
                           zFract="0.18855446"/>
                     <atom elementType="O"
                           id="a50"
                           x3="2.11641"
                           xFract="0.25075948"
                           y3="2.09414"
                           yFract="0.24812085"
                           z3="8.48935"
                           zFract="0.38205896"/>
                     <atom elementType="O"
                           id="a51"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a52"
                           x3="4.18754"
                           xFract="0.49615403"
                           y3="2.19236"
                           yFract="0.25975829"
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                     <bond atomRefs2="a19 a43" order="S"/>
                     <bond atomRefs2="a20 a52" order="S"/>
                     <bond atomRefs2="a20 a57" order="S"/>
                     <bond atomRefs2="a20 a60" order="S"/>
                     <bond atomRefs2="a20 a33" order="S"/>
                     <bond atomRefs2="a20 a77" order="S"/>
                     <bond atomRefs2="a20 a50" order="S"/>
                     <bond atomRefs2="a21 a76" order="S"/>
                     <bond atomRefs2="a21 a79" order="S"/>
                     <bond atomRefs2="a21 a73" order="S"/>
                     <bond atomRefs2="a21 a74" order="S"/>
                     <bond atomRefs2="a21 a59" order="S"/>
                     <bond atomRefs2="a22 a60" order="S"/>
                     <bond atomRefs2="a22 a57" order="S"/>
                     <bond atomRefs2="a23 a61" order="S"/>
                     <bond atomRefs2="a23 a68" order="S"/>
                     <bond atomRefs2="a23 a65" order="S"/>
                     <bond atomRefs2="a24 a51" order="S"/>
                     <bond atomRefs2="a24 a58" order="S"/>
                     <bond atomRefs2="a24 a53" order="S"/>
                     <bond atomRefs2="a24 a59" order="S"/>
                     <bond atomRefs2="a24 a73" order="S"/>
                     <bond atomRefs2="a25 a41" order="S"/>
                     <bond atomRefs2="a25 a45" order="S"/>
                     <bond atomRefs2="a25 a48" order="S"/>
                     <bond atomRefs2="a25 a65" order="S"/>
                     <bond atomRefs2="a26 a66" order="S"/>
                     <bond atomRefs2="a26 a61" order="S"/>
                     <bond atomRefs2="a26 a62" order="S"/>
                     <bond atomRefs2="a26 a69" order="S"/>
                     <bond atomRefs2="a27 a78" order="S"/>
                     <bond atomRefs2="a27 a73" order="S"/>
                     <bond atomRefs2="a27 a75" order="S"/>
                     <bond atomRefs2="a27 a58" order="S"/>
                     <bond atomRefs2="a28 a79" order="S"/>
                     <bond atomRefs2="a28 a80" order="S"/>
                     <bond atomRefs2="a28 a74" order="S"/>
                     <bond atomRefs2="a28 a72" order="S"/>
                     <bond atomRefs2="a29 a57" order="S"/>
                     <bond atomRefs2="a29 a54" order="S"/>
                     <bond atomRefs2="a30 a66" order="S"/>
                     <bond atomRefs2="a30 a61" order="S"/>
                     <bond atomRefs2="a30 a63" order="S"/>
                     <bond atomRefs2="a30 a65" order="S"/>
                     <bond atomRefs2="a30 a41" order="S"/>
                     <bond atomRefs2="a31 a71" order="S"/>
                     <bond atomRefs2="a31 a75" order="S"/>
                     <bond atomRefs2="a31 a78" order="S"/>
                     <bond atomRefs2="a31 a68" order="S"/>
                     <bond atomRefs2="a32 a64" order="S"/>
                     <bond atomRefs2="a32 a70" order="S"/>
                     <bond atomRefs2="a32 a67" order="S"/>
                     <bond atomRefs2="a32 a50" order="S"/>
                     <bond atomRefs2="a32 a77" order="S"/>
                     <bond atomRefs2="a33 a52" order="S"/>
                     <bond atomRefs2="a33 a59" order="S"/>
                     <bond atomRefs2="a33 a60" order="S"/>
                     <bond atomRefs2="a33 a54" order="S"/>
                     <bond atomRefs2="a33 a74" order="S"/>
                     <bond atomRefs2="a34 a76" order="S"/>
                     <bond atomRefs2="a34 a79" order="S"/>
                     <bond atomRefs2="a34 a72" order="S"/>
                     <bond atomRefs2="a34 a71" order="S"/>
                     <bond atomRefs2="a34 a69" order="S"/>
                     <bond atomRefs2="a35 a77" order="S"/>
                     <bond atomRefs2="a35 a74" order="S"/>
                     <bond atomRefs2="a35 a80" order="S"/>
                     <bond atomRefs2="a35 a60" order="S"/>
                     <bond atomRefs2="a36 a79" order="S"/>
                     <bond atomRefs2="a36 a78" order="S"/>
                     <bond atomRefs2="a36 a73" order="S"/>
                     <bond atomRefs2="a36 a71" order="S"/>
                     <bond atomRefs2="a37 a46" order="S"/>
                     <bond atomRefs2="a37 a44" order="S"/>
                     <bond atomRefs2="a37 a43" order="S"/>
                     <bond atomRefs2="a37 a49" order="S"/>
                     <bond atomRefs2="a37 a56" order="S"/>
                     <bond atomRefs2="a38 a59" order="S"/>
                     <bond atomRefs2="a38 a54" order="S"/>
                     <bond atomRefs2="a38 a53" order="S"/>
                     <bond atomRefs2="a38 a56" order="S"/>
                     <bond atomRefs2="a39 a66" order="S"/>
                     <bond atomRefs2="a39 a46" order="S"/>
                     <bond atomRefs2="a39 a41" order="S"/>
                     <bond atomRefs2="a39 a49" order="S"/>
                     <bond atomRefs2="a39 a42" order="S"/>
                     <bond atomRefs2="a40 a62" order="S"/>
                     <bond atomRefs2="a40 a67" order="S"/>
                     <bond atomRefs2="a40 a70" order="S"/>
                  </bondArray>
                  <formula concise="Cu10Mg10Ni10O40Zn10">
                     <atomArray count="10 10 10 40 10" elementType="Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.8">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ni"
                           id="a1"
                           x3="2.11306"
                           xFract="0.25036256"
                           y3="2.1315"
                           yFract="0.25254739"
                           z3="6.33722"
                           zFract="0.28520342"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="-0.0190"
                           xFract="-0.00225118"
                           y3="-0.0072"
                           yFract="-0.00085308"
                           z3="6.33898"
                           zFract="0.28528263"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.21802"
                           xFract="0.4997654"
                           y3="6.35259"
                           yFract="0.75267654"
                           z3="8.41097"
                           zFract="0.3785315"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="-0.00013"
                           xFract="-0.0000154"
                           y3="2.09876"
                           yFract="0.24866825"
                           z3="8.42318"
                           zFract="0.37908101"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="-0.00145"
                           xFract="-0.0001718"
                           y3="4.22952"
                           yFract="0.50112796"
                           z3="6.3249"
                           zFract="0.28464896"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.22559"
                           xFract="0.50066232"
                           y3="2.11318"
                           yFract="0.25037678"
                           z3="4.26357"
                           zFract="0.19187984"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="2.09726"
                           xFract="0.24849052"
                           y3="6.32746"
                           yFract="0.74969905"
                           z3="6.34022"
                           zFract="0.28533843"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.10962"
                           xFract="0.24995498"
                           y3="0.00766"
                           yFract="0.00090758"
                           z3="8.41422"
                           zFract="0.37867777"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="2.09178"
                           xFract="0.24784123"
                           y3="4.2244"
                           yFract="0.50052133"
                           z3="4.21682"
                           zFract="0.18977588"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.23714"
                           xFract="0.50203081"
                           y3="4.23245"
                           yFract="0.50147512"
                           z3="6.3110"
                           zFract="0.2840234"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.22586"
                           xFract="0.50069431"
                           y3="2.09687"
                           yFract="0.24844431"
                           z3="8.38004"
                           zFract="0.37713951"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.32101"
                           xFract="0.74893483"
                           y3="4.21802"
                           yFract="0.4997654"
                           z3="4.16729"
                           zFract="0.1875468"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="6.31572"
                           xFract="0.74830806"
                           y3="-0.00247"
                           yFract="-0.00029265"
                           z3="8.61874"
                           zFract="0.38788209"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="0.00352"
                           xFract="0.00041706"
                           y3="6.32051"
                           yFract="0.74887559"
                           z3="4.19248"
                           zFract="0.18868047"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="6.31809"
                           xFract="0.74858886"
                           y3="6.34666"
                           yFract="0.75197393"
                           z3="6.37265"
                           zFract="0.28679793"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.25326"
                           xFract="0.50394076"
                           y3="-0.01309"
                           yFract="-0.00155095"
                           z3="6.36202"
                           zFract="0.28631953"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="2.12502"
                           xFract="0.25177962"
                           y3="4.21437"
                           yFract="0.49933294"
                           z3="8.44052"
                           zFract="0.37986139"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.33147"
                           xFract="0.75017417"
                           y3="2.09341"
                           yFract="0.24803436"
                           z3="6.3722"
                           zFract="0.28677768"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.22274"
                           xFract="0.50032464"
                           y3="6.31557"
                           yFract="0.74829028"
                           z3="4.22885"
                           zFract="0.19031728"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.3166"
                           xFract="0.74841232"
                           y3="4.2269"
                           yFract="0.50081754"
                           z3="8.47497"
                           zFract="0.38141179"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="2.11807"
                           xFract="0.25095616"
                           y3="0.00497"
                           yFract="0.00058886"
                           z3="4.26352"
                           zFract="0.19187759"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="6.32449"
                           xFract="0.74934716"
                           y3="-0.0056"
                           yFract="-0.00066351"
                           z3="4.20983"
                           zFract="0.1894613"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="-0.00606"
                           xFract="-0.00071801"
                           y3="2.12308"
                           yFract="0.25154976"
                           z3="4.20446"
                           zFract="0.18921962"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="-0.00944"
                           xFract="-0.00111848"
                           y3="6.33579"
                           yFract="0.75068602"
                           z3="8.44228"
                           zFract="0.37994059"/>
                     <atom elementType="O"
                           id="a41"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a42"
                           x3="0.08362"
                           xFract="0.00990758"
                           y3="2.09762"
                           yFract="0.24853318"
                           z3="6.39749"
                           zFract="0.28791584"/>
                     <atom elementType="O"
                           id="a43"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a44"
                           x3="2.02294"
                           xFract="0.23968483"
                           y3="-0.00419"
                           yFract="-0.00049645"
                           z3="6.37795"
                           zFract="0.28703645"/>
                     <atom elementType="O"
                           id="a45"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a46"
                           x3="0.02932"
                           xFract="0.00347393"
                           y3="0.03358"
                           yFract="0.00397867"
                           z3="4.23466"
                           zFract="0.19057876"/>
                     <atom elementType="O"
                           id="a47"
                           x3="-0.0440"
                           xFract="-0.00521327"
                           y3="0.01564"
                           yFract="0.00185308"
                           z3="8.41398"
                           zFract="0.37866697"/>
                     <atom elementType="O"
                           id="a48"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a49"
                           x3="2.14559"
                           xFract="0.25421682"
                           y3="2.13594"
                           yFract="0.25307346"
                           z3="4.19414"
                           zFract="0.18875518"/>
                     <atom elementType="O"
                           id="a50"
                           x3="2.11776"
                           xFract="0.25091943"
                           y3="2.09681"
                           yFract="0.2484372"
                           z3="8.49285"
                           zFract="0.38221647"/>
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
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                           xFract="0.49608175"
                           y3="2.19283"
                           yFract="0.25981398"
                           z3="6.3384"
                           zFract="0.28525653"/>
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                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.76157464"
                           y3="0.01685"
                           yFract="0.00199645"
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                           zFract="0.28159496"/>
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
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                           xFract="0.49740995"
                           y3="0.03005"
                           yFract="0.00356043"
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                           zFract="0.18865482"/>
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                           xFract="0.50224526"
                           y3="-0.00228"
                           yFract="-0.00027014"
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                           zFract="0.38275563"/>
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                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
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                           x3="6.30744"
                           xFract="0.74732701"
                           y3="2.10272"
                           yFract="0.24913744"
                           z3="4.24942"
                           zFract="0.19124302"/>
                     <atom elementType="O"
                           id="a60"
                           x3="6.33357"
                           xFract="0.75042299"
                           y3="2.08043"
                           yFract="0.24649645"
                           z3="8.49553"
                           zFract="0.38233708"/>
                     <atom elementType="O"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a62"
                           x3="0.05021"
                           xFract="0.00594905"
                           y3="6.33973"
                           yFract="0.75115284"
                           z3="6.29966"
                           zFract="0.28351305"/>
                     <atom elementType="O"
                           id="a63"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a64"
                           x3="2.07836"
                           xFract="0.24625118"
                           y3="4.22846"
                           yFract="0.50100237"
                           z3="6.30977"
                           zFract="0.28396805"/>
                     <atom elementType="O"
                           id="a65"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a66"
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                     <bond atomRefs2="a35 a80" order="S"/>
                     <bond atomRefs2="a35 a60" order="S"/>
                     <bond atomRefs2="a36 a79" order="S"/>
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                     <bond atomRefs2="a37 a46" order="S"/>
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                  <formula concise="Cu10Mg10Ni10O40Zn10">
                     <atomArray count="10 10 10 40 10" elementType="Cu Mg Ni O Zn"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
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               <molecule id="calculation.position.9">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                           y3="2.12889"
                           yFract="0.25223815"
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                           zFract="0.28536364"/>
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                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
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                           zFract="0.0000"/>
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                           y3="6.3300"
                           yFract="0.7500"
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                           y3="-0.00546"
                           yFract="-0.00064692"
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                           z3="0.0000"
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                           y3="6.35327"
                           yFract="0.75275711"
                           z3="8.41681"
                           zFract="0.37879433"/>
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                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           y3="2.09872"
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                           z3="8.4296"
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                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
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                           yFract="0.50114573"
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                           zFract="0.28468587"/>
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.50065758"
                           y3="2.11083"
                           yFract="0.25009834"
                           z3="4.26465"
                           zFract="0.19192844"/>
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                           x3="2.09285"
                           xFract="0.24796801"
                           y3="6.33065"
                           yFract="0.75007701"
                           z3="6.34121"
                           zFract="0.28538299"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="2.10822"
                           xFract="0.2497891"
                           y3="0.01051"
                           yFract="0.00124526"
                           z3="8.41864"
                           zFract="0.37887669"/>
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                           x3="2.08773"
                           xFract="0.24736137"
                           y3="4.22571"
                           yFract="0.50067654"
                           z3="4.21386"
                           zFract="0.18964266"/>
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                           x3="4.24299"
                           xFract="0.50272393"
                           y3="4.23139"
                           yFract="0.50134953"
                           z3="6.31221"
                           zFract="0.28407786"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
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                           xFract="0.500391"
                           y3="2.09834"
                           yFract="0.24861848"
                           z3="8.38524"
                           zFract="0.37737354"/>
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                           x3="6.32316"
                           xFract="0.74918957"
                           y3="4.21488"
                           yFract="0.49939336"
                           z3="4.16441"
                           zFract="0.18741719"/>
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                           xFract="0.7481019"
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                           yFract="-0.00007583"
                           z3="8.63838"
                           zFract="0.38876598"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
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                           yFract="0.2500"
                           z3="0.0000"
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                           yFract="0.74887322"
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                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
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                           zFract="0.0000"/>
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                           xFract="0.74848815"
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                           yFract="0.75237678"
                           z3="6.37959"
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                           xFract="0.50473223"
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                     <bond atomRefs2="a35 a60" order="S"/>
                     <bond atomRefs2="a36 a79" order="S"/>
                     <bond atomRefs2="a36 a78" order="S"/>
                     <bond atomRefs2="a36 a73" order="S"/>
                     <bond atomRefs2="a36 a71" order="S"/>
                     <bond atomRefs2="a37 a46" order="S"/>
                     <bond atomRefs2="a37 a44" order="S"/>
                     <bond atomRefs2="a37 a43" order="S"/>
                     <bond atomRefs2="a37 a49" order="S"/>
                     <bond atomRefs2="a37 a56" order="S"/>
                     <bond atomRefs2="a38 a59" order="S"/>
                     <bond atomRefs2="a38 a54" order="S"/>
                     <bond atomRefs2="a38 a53" order="S"/>
                     <bond atomRefs2="a38 a56" order="S"/>
                     <bond atomRefs2="a39 a66" order="S"/>
                     <bond atomRefs2="a39 a46" order="S"/>
                     <bond atomRefs2="a39 a41" order="S"/>
                     <bond atomRefs2="a39 a49" order="S"/>
                     <bond atomRefs2="a39 a42" order="S"/>
                     <bond atomRefs2="a40 a62" order="S"/>
                     <bond atomRefs2="a40 a67" order="S"/>
                     <bond atomRefs2="a40 a70" order="S"/>
                  </bondArray>
                  <formula concise="Cu10Mg10Ni10O40Zn10">
                     <atomArray count="10 10 10 40 10" elementType="Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.10">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ni"
                           id="a1"
                           x3="2.11831"
                           xFract="0.2509846"
                           y3="2.1292"
                           yFract="0.25227488"
                           z3="6.34477"
                           zFract="0.2855432"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="-0.02022"
                           xFract="-0.00239573"
                           y3="-0.00506"
                           yFract="-0.00059953"
                           z3="6.33884"
                           zFract="0.28527633"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.21805"
                           xFract="0.49976896"
                           y3="6.3557"
                           yFract="0.75304502"
                           z3="8.42054"
                           zFract="0.3789622"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="-0.00068"
                           xFract="-0.00008057"
                           y3="2.09911"
                           yFract="0.24870972"
                           z3="8.43483"
                           zFract="0.37960531"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="-0.00727"
                           xFract="-0.00086137"
                           y3="4.2294"
                           yFract="0.50111374"
                           z3="6.32741"
                           zFract="0.28476193"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.22664"
                           xFract="0.50078673"
                           y3="2.11387"
                           yFract="0.25045853"
                           z3="4.26476"
                           zFract="0.19193339"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="2.09114"
                           xFract="0.2477654"
                           y3="6.33046"
                           yFract="0.7500545"
                           z3="6.34342"
                           zFract="0.28548245"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.10435"
                           xFract="0.24933057"
                           y3="0.0097"
                           yFract="0.00114929"
                           z3="8.42753"
                           zFract="0.37927678"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="2.08907"
                           xFract="0.24752014"
                           y3="4.22722"
                           yFract="0.50085545"
                           z3="4.21913"
                           zFract="0.18987984"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.24778"
                           xFract="0.50329147"
                           y3="4.23181"
                           yFract="0.50139929"
                           z3="6.30988"
                           zFract="0.283973"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.2252"
                           xFract="0.50061611"
                           y3="2.09966"
                           yFract="0.24877488"
                           z3="8.38828"
                           zFract="0.37751035"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.32666"
                           xFract="0.74960427"
                           y3="4.21432"
                           yFract="0.49932701"
                           z3="4.16497"
                           zFract="0.18744239"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="6.31333"
                           xFract="0.74802488"
                           y3="0.00039"
                           yFract="0.00004621"
                           z3="8.65327"
                           zFract="0.38943609"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="0.00572"
                           xFract="0.00067773"
                           y3="6.32162"
                           yFract="0.74900711"
                           z3="4.1954"
                           zFract="0.18881188"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="6.31309"
                           xFract="0.74799645"
                           y3="6.35553"
                           yFract="0.75302488"
                           z3="6.38913"
                           zFract="0.2875396"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.27121"
                           xFract="0.50606754"
                           y3="-0.0208"
                           yFract="-0.00246445"
                           z3="6.37096"
                           zFract="0.28672187"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="2.12879"
                           xFract="0.2522263"
                           y3="4.21462"
                           yFract="0.49936256"
                           z3="8.4448"
                           zFract="0.38005401"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.34052"
                           xFract="0.75124645"
                           y3="2.08831"
                           yFract="0.24743009"
                           z3="6.38419"
                           zFract="0.28731728"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.22137"
                           xFract="0.50016232"
                           y3="6.31626"
                           yFract="0.74837204"
                           z3="4.23247"
                           zFract="0.1904802"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.31473"
                           xFract="0.74819076"
                           y3="4.2302"
                           yFract="0.50120853"
                           z3="8.4799"
                           zFract="0.38163366"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="2.12066"
                           xFract="0.25126303"
                           y3="0.00926"
                           yFract="0.00109716"
                           z3="4.27218"
                           zFract="0.19226733"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="6.32706"
                           xFract="0.74965166"
                           y3="-0.00397"
                           yFract="-0.00047038"
                           z3="4.22033"
                           zFract="0.18993384"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="-0.00741"
                           xFract="-0.00087796"
                           y3="2.12326"
                           yFract="0.25157109"
                           z3="4.21118"
                           zFract="0.18952205"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="-0.01114"
                           xFract="-0.00131991"
                           y3="6.33425"
                           yFract="0.75050355"
                           z3="8.4342"
                           zFract="0.37957696"/>
                     <atom elementType="O"
                           id="a41"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a42"
                           x3="0.08638"
                           xFract="0.0102346"
                           y3="2.0931"
                           yFract="0.24799763"
                           z3="6.40754"
                           zFract="0.28836814"/>
                     <atom elementType="O"
                           id="a43"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a44"
                           x3="2.01016"
                           xFract="0.23817062"
                           y3="-0.00199"
                           yFract="-0.00023578"
                           z3="6.39279"
                           zFract="0.28770432"/>
                     <atom elementType="O"
                           id="a45"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a46"
                           x3="0.02573"
                           xFract="0.00304858"
                           y3="0.04465"
                           yFract="0.00529028"
                           z3="4.23153"
                           zFract="0.19043789"/>
                     <atom elementType="O"
                           id="a47"
                           x3="-0.05625"
                           xFract="-0.00666469"
                           y3="0.01603"
                           yFract="0.00189929"
                           z3="8.42326"
                           zFract="0.37908461"/>
                     <atom elementType="O"
                           id="a48"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a49"
                           x3="2.14849"
                           xFract="0.25456043"
                           y3="2.13501"
                           yFract="0.25296327"
                           z3="4.2014"
                           zFract="0.18908191"/>
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                           id="a50"
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                           xFract="0.25140521"
                           y3="2.10191"
                           yFract="0.24904147"
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                           zFract="0.38287444"/>
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                     <bond atomRefs2="a33 a52" order="S"/>
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                     <bond atomRefs2="a35 a80" order="S"/>
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                     <bond atomRefs2="a35 a60" order="S"/>
                     <bond atomRefs2="a36 a78" order="S"/>
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                     <bond atomRefs2="a37 a46" order="S"/>
                     <bond atomRefs2="a37 a44" order="S"/>
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                     <bond atomRefs2="a38 a59" order="S"/>
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                     <bond atomRefs2="a39 a66" order="S"/>
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                     <bond atomRefs2="a40 a70" order="S"/>
                  </bondArray>
                  <formula concise="Cu10Mg10Ni10O40Zn10">
                     <atomArray count="10 10 10 40 10" elementType="Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.11">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
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                           x3="2.12647"
                           xFract="0.25195142"
                           y3="2.12963"
                           yFract="0.25232583"
                           z3="6.35016"
                           zFract="0.28578578"/>
                     <atom elementType="Ni"
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="-0.02372"
                           xFract="-0.00281043"
                           y3="-0.00452"
                           yFract="-0.00053555"
                           z3="6.34294"
                           zFract="0.28546085"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.22024"
                           xFract="0.50002844"
                           y3="6.35898"
                           yFract="0.75343365"
                           z3="8.42558"
                           zFract="0.37918902"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="-0.00435"
                           xFract="-0.0005154"
                           y3="2.09965"
                           yFract="0.2487737"
                           z3="8.44191"
                           zFract="0.37992394"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="-0.00557"
                           xFract="-0.00065995"
                           y3="4.22903"
                           yFract="0.50106991"
                           z3="6.3297"
                           zFract="0.28486499"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.22811"
                           xFract="0.5009609"
                           y3="2.11798"
                           yFract="0.2509455"
                           z3="4.26492"
                           zFract="0.19194059"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="2.08882"
                           xFract="0.24749052"
                           y3="6.3302"
                           yFract="0.7500237"
                           z3="6.3464"
                           zFract="0.28561656"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.09911"
                           xFract="0.24870972"
                           y3="0.00862"
                           yFract="0.00102133"
                           z3="8.43955"
                           zFract="0.37981773"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="2.09089"
                           xFract="0.24773578"
                           y3="4.22927"
                           yFract="0.50109834"
                           z3="4.22626"
                           zFract="0.19020072"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.25427"
                           xFract="0.50406043"
                           y3="4.23238"
                           yFract="0.50146682"
                           z3="6.30673"
                           zFract="0.28383123"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.22778"
                           xFract="0.5009218"
                           y3="2.10146"
                           yFract="0.24898815"
                           z3="8.39239"
                           zFract="0.37769532"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.3314"
                           xFract="0.75016588"
                           y3="4.21357"
                           yFract="0.49923815"
                           z3="4.16572"
                           zFract="0.18747615"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="6.31245"
                           xFract="0.74792062"
                           y3="0.00178"
                           yFract="0.0002109"
                           z3="8.67343"
                           zFract="0.39034338"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="0.0044"
                           xFract="0.00052133"
                           y3="6.32315"
                           yFract="0.74918839"
                           z3="4.19692"
                           zFract="0.18888029"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="6.30747"
                           xFract="0.74733057"
                           y3="6.36293"
                           yFract="0.75390166"
                           z3="6.40203"
                           zFract="0.28812016"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.28646"
                           xFract="0.50787441"
                           y3="-0.0259"
                           yFract="-0.00306872"
                           z3="6.38247"
                           zFract="0.28723987"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="2.12916"
                           xFract="0.25227014"
                           y3="4.2181"
                           yFract="0.49977488"
                           z3="8.4457"
                           zFract="0.38009451"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.3454"
                           xFract="0.75182464"
                           y3="2.08301"
                           yFract="0.24680213"
                           z3="6.39363"
                           zFract="0.28774212"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.22268"
                           xFract="0.50031754"
                           y3="6.31426"
                           yFract="0.74813507"
                           z3="4.23414"
                           zFract="0.19055536"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.31611"
                           xFract="0.74835427"
                           y3="4.2339"
                           yFract="0.50164692"
                           z3="8.48289"
                           zFract="0.38176823"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="2.12041"
                           xFract="0.25123341"
                           y3="0.01306"
                           yFract="0.00154739"
                           z3="4.27585"
                           zFract="0.19243249"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="6.33211"
                           xFract="0.75025"
                           y3="-0.00476"
                           yFract="-0.00056398"
                           z3="4.23081"
                           zFract="0.19040549"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="-0.00811"
                           xFract="-0.0009609"
                           y3="2.12399"
                           yFract="0.25165758"
                           z3="4.21405"
                           zFract="0.18965122"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="-0.01388"
                           xFract="-0.00164455"
                           y3="6.33353"
                           yFract="0.75041825"
                           z3="8.42779"
                           zFract="0.37928848"/>
                     <atom elementType="O"
                           id="a41"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a42"
                           x3="0.08267"
                           xFract="0.00979502"
                           y3="2.08958"
                           yFract="0.24758057"
                           z3="6.4193"
                           zFract="0.28889739"/>
                     <atom elementType="O"
                           id="a43"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
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                     <bond atomRefs2="a23 a65" order="S"/>
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                     <bond atomRefs2="a24 a51" order="S"/>
                     <bond atomRefs2="a24 a58" order="S"/>
                     <bond atomRefs2="a24 a53" order="S"/>
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                     <bond atomRefs2="a31 a71" order="S"/>
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                     <bond atomRefs2="a32 a64" order="S"/>
                     <bond atomRefs2="a32 a70" order="S"/>
                     <bond atomRefs2="a32 a67" order="S"/>
                     <bond atomRefs2="a32 a50" order="S"/>
                     <bond atomRefs2="a32 a77" order="S"/>
                     <bond atomRefs2="a33 a52" order="S"/>
                     <bond atomRefs2="a33 a59" order="S"/>
                     <bond atomRefs2="a33 a60" order="S"/>
                     <bond atomRefs2="a33 a54" order="S"/>
                     <bond atomRefs2="a33 a74" order="S"/>
                     <bond atomRefs2="a34 a76" order="S"/>
                     <bond atomRefs2="a34 a72" order="S"/>
                     <bond atomRefs2="a34 a79" order="S"/>
                     <bond atomRefs2="a34 a71" order="S"/>
                     <bond atomRefs2="a34 a69" order="S"/>
                     <bond atomRefs2="a35 a74" order="S"/>
                     <bond atomRefs2="a35 a80" order="S"/>
                     <bond atomRefs2="a35 a77" order="S"/>
                     <bond atomRefs2="a35 a60" order="S"/>
                     <bond atomRefs2="a36 a78" order="S"/>
                     <bond atomRefs2="a36 a73" order="S"/>
                     <bond atomRefs2="a36 a71" order="S"/>
                     <bond atomRefs2="a36 a79" order="S"/>
                     <bond atomRefs2="a37 a46" order="S"/>
                     <bond atomRefs2="a37 a44" order="S"/>
                     <bond atomRefs2="a37 a43" order="S"/>
                     <bond atomRefs2="a37 a49" order="S"/>
                     <bond atomRefs2="a37 a56" order="S"/>
                     <bond atomRefs2="a38 a59" order="S"/>
                     <bond atomRefs2="a38 a54" order="S"/>
                     <bond atomRefs2="a38 a53" order="S"/>
                     <bond atomRefs2="a38 a56" order="S"/>
                     <bond atomRefs2="a39 a66" order="S"/>
                     <bond atomRefs2="a39 a46" order="S"/>
                     <bond atomRefs2="a39 a41" order="S"/>
                     <bond atomRefs2="a39 a49" order="S"/>
                     <bond atomRefs2="a39 a42" order="S"/>
                     <bond atomRefs2="a40 a62" order="S"/>
                     <bond atomRefs2="a40 a67" order="S"/>
                     <bond atomRefs2="a40 a70" order="S"/>
                  </bondArray>
                  <formula concise="Cu10Mg10Ni10O40Zn10">
                     <atomArray count="10 10 10 40 10" elementType="Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.13">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ni"
                           id="a1"
                           x3="2.12124"
                           xFract="0.25133175"
                           y3="2.12539"
                           yFract="0.25182346"
                           z3="6.35645"
                           zFract="0.28606886"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="-0.00984"
                           xFract="-0.00116588"
                           y3="-0.00491"
                           yFract="-0.00058175"
                           z3="6.35131"
                           zFract="0.28583753"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.22265"
                           xFract="0.50031398"
                           y3="6.35919"
                           yFract="0.75345853"
                           z3="8.42548"
                           zFract="0.37918452"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="-0.00632"
                           xFract="-0.00074882"
                           y3="2.09954"
                           yFract="0.24876066"
                           z3="8.44432"
                           zFract="0.3800324"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="-0.00629"
                           xFract="-0.00074526"
                           y3="4.22832"
                           yFract="0.50098578"
                           z3="6.32868"
                           zFract="0.28481908"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.23117"
                           xFract="0.50132346"
                           y3="2.11596"
                           yFract="0.25070616"
                           z3="4.26783"
                           zFract="0.19207156"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="2.08998"
                           xFract="0.24762796"
                           y3="6.33412"
                           yFract="0.75048815"
                           z3="6.34949"
                           zFract="0.28575563"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.09751"
                           xFract="0.24852014"
                           y3="0.00859"
                           yFract="0.00101777"
                           z3="8.4432"
                           zFract="0.379982"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="2.0891"
                           xFract="0.2475237"
                           y3="4.22708"
                           yFract="0.50083886"
                           z3="4.22857"
                           zFract="0.19030468"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.25461"
                           xFract="0.50410071"
                           y3="4.23343"
                           yFract="0.50159123"
                           z3="6.31026"
                           zFract="0.2839901"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.22967"
                           xFract="0.50114573"
                           y3="2.10059"
                           yFract="0.24888507"
                           z3="8.39597"
                           zFract="0.37785644"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.33387"
                           xFract="0.75045853"
                           y3="4.21706"
                           yFract="0.49965166"
                           z3="4.1701"
                           zFract="0.18767327"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="6.31298"
                           xFract="0.74798341"
                           y3="0.00226"
                           yFract="0.00026777"
                           z3="8.67101"
                           zFract="0.39023447"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.32262"
                           yFract="0.74912559"
                           z3="4.19354"
                           zFract="0.18872817"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="6.30331"
                           xFract="0.74683768"
                           y3="6.35935"
                           yFract="0.75347749"
                           z3="6.40534"
                           zFract="0.28826913"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.2842"
                           xFract="0.50760664"
                           y3="-0.02418"
                           yFract="-0.00286493"
                           z3="6.38853"
                           zFract="0.2875126"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="2.12798"
                           xFract="0.25213033"
                           y3="4.22056"
                           yFract="0.50006635"
                           z3="8.44741"
                           zFract="0.38017147"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.34301"
                           xFract="0.75154147"
                           y3="2.08626"
                           yFract="0.2471872"
                           z3="6.39598"
                           zFract="0.28784788"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.22626"
                           xFract="0.50074171"
                           y3="6.31491"
                           yFract="0.74821209"
                           z3="4.23258"
                           zFract="0.19048515"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.31549"
                           xFract="0.74828081"
                           y3="4.23599"
                           yFract="0.50189455"
                           z3="8.48344"
                           zFract="0.38179298"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="2.1205"
                           xFract="0.25124408"
                           y3="0.01356"
                           yFract="0.00160664"
                           z3="4.27817"
                           zFract="0.1925369"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="6.3339"
                           xFract="0.75046209"
                           y3="-0.00695"
                           yFract="-0.00082346"
                           z3="4.22154"
                           zFract="0.1899883"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="-0.00809"
                           xFract="-0.00095853"
                           y3="2.12552"
                           yFract="0.25183886"
                           z3="4.21159"
                           zFract="0.1895405"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="-0.01767"
                           xFract="-0.0020936"
                           y3="6.33633"
                           yFract="0.75075"
                           z3="8.42911"
                           zFract="0.37934788"/>
                     <atom elementType="O"
                           id="a41"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a42"
                           x3="0.08071"
                           xFract="0.0095628"
                           y3="2.08753"
                           yFract="0.24733768"
                           z3="6.42415"
                           zFract="0.28911566"/>
                     <atom elementType="O"
                           id="a43"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a44"
                           x3="1.99805"
                           xFract="0.23673578"
                           y3="-0.00179"
                           yFract="-0.00021209"
                           z3="6.40311"
                           zFract="0.28816877"/>
                     <atom elementType="O"
                           id="a45"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a46"
                           x3="0.02382"
                           xFract="0.00282227"
                           y3="0.05483"
                           yFract="0.00649645"
                           z3="4.22904"
                           zFract="0.19032583"/>
                     <atom elementType="O"
                           id="a47"
                           x3="-0.05183"
                           xFract="-0.006141"
                           y3="0.01975"
                           yFract="0.00234005"
                           z3="8.44215"
                           zFract="0.37993474"/>
                     <atom elementType="O"
                           id="a48"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a49"
                           x3="2.15653"
                           xFract="0.25551303"
                           y3="2.1296"
                           yFract="0.25232227"
                           z3="4.20799"
                           zFract="0.18937849"/>
                     <atom elementType="O"
                           id="a50"
                           x3="2.12348"
                           xFract="0.25159716"
                           y3="2.11034"
                           yFract="0.25004028"
                           z3="8.52564"
                           zFract="0.38369217"/>
                     <atom elementType="O"
                           id="a51"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a52"
                           x3="4.19622"
                           xFract="0.49718246"
                           y3="2.1712"
                           yFract="0.25725118"
                           z3="6.35368"
                           zFract="0.28594419"/>
                     <atom elementType="O"
                           id="a53"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
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                           x3="6.46123"
                           xFract="0.76554858"
                           y3="0.00452"
                           yFract="0.00053555"
                           z3="6.26347"
                           zFract="0.28188434"/>
                     <atom elementType="O"
                           id="a55"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
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                           xFract="0.49947038"
                           y3="0.02153"
                           yFract="0.00255095"
                           z3="4.21575"
                           zFract="0.18972772"/>
                     <atom elementType="O"
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                           x3="4.23182"
                           xFract="0.50140047"
                           y3="-0.00194"
                           yFract="-0.00022986"
                           z3="8.51889"
                           zFract="0.38338839"/>
                     <atom elementType="O"
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                     <bond atomRefs2="a27 a75" order="S"/>
                     <bond atomRefs2="a27 a58" order="S"/>
                     <bond atomRefs2="a28 a80" order="S"/>
                     <bond atomRefs2="a28 a74" order="S"/>
                     <bond atomRefs2="a28 a72" order="S"/>
                     <bond atomRefs2="a29 a57" order="S"/>
                     <bond atomRefs2="a30 a61" order="S"/>
                     <bond atomRefs2="a30 a63" order="S"/>
                     <bond atomRefs2="a30 a65" order="S"/>
                     <bond atomRefs2="a30 a41" order="S"/>
                     <bond atomRefs2="a31 a71" order="S"/>
                     <bond atomRefs2="a31 a75" order="S"/>
                     <bond atomRefs2="a31 a78" order="S"/>
                     <bond atomRefs2="a31 a68" order="S"/>
                     <bond atomRefs2="a32 a70" order="S"/>
                     <bond atomRefs2="a32 a64" order="S"/>
                     <bond atomRefs2="a32 a67" order="S"/>
                     <bond atomRefs2="a32 a50" order="S"/>
                     <bond atomRefs2="a32 a77" order="S"/>
                     <bond atomRefs2="a33 a52" order="S"/>
                     <bond atomRefs2="a33 a59" order="S"/>
                     <bond atomRefs2="a33 a60" order="S"/>
                     <bond atomRefs2="a33 a54" order="S"/>
                     <bond atomRefs2="a33 a74" order="S"/>
                     <bond atomRefs2="a34 a76" order="S"/>
                     <bond atomRefs2="a34 a72" order="S"/>
                     <bond atomRefs2="a34 a79" order="S"/>
                     <bond atomRefs2="a34 a71" order="S"/>
                     <bond atomRefs2="a34 a69" order="S"/>
                     <bond atomRefs2="a35 a74" order="S"/>
                     <bond atomRefs2="a35 a80" order="S"/>
                     <bond atomRefs2="a35 a77" order="S"/>
                     <bond atomRefs2="a35 a60" order="S"/>
                     <bond atomRefs2="a36 a78" order="S"/>
                     <bond atomRefs2="a36 a73" order="S"/>
                     <bond atomRefs2="a36 a71" order="S"/>
                     <bond atomRefs2="a36 a79" order="S"/>
                     <bond atomRefs2="a37 a46" order="S"/>
                     <bond atomRefs2="a37 a44" order="S"/>
                     <bond atomRefs2="a37 a43" order="S"/>
                     <bond atomRefs2="a37 a49" order="S"/>
                     <bond atomRefs2="a37 a56" order="S"/>
                     <bond atomRefs2="a38 a59" order="S"/>
                     <bond atomRefs2="a38 a54" order="S"/>
                     <bond atomRefs2="a38 a53" order="S"/>
                     <bond atomRefs2="a38 a56" order="S"/>
                     <bond atomRefs2="a39 a66" order="S"/>
                     <bond atomRefs2="a39 a46" order="S"/>
                     <bond atomRefs2="a39 a41" order="S"/>
                     <bond atomRefs2="a39 a49" order="S"/>
                     <bond atomRefs2="a39 a42" order="S"/>
                     <bond atomRefs2="a40 a70" order="S"/>
                     <bond atomRefs2="a40 a62" order="S"/>
                     <bond atomRefs2="a40 a67" order="S"/>
                  </bondArray>
                  <formula concise="Cu10Mg10Ni10O40Zn10">
                     <atomArray count="10 10 10 40 10" elementType="Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.15">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ni"
                           id="a1"
                           x3="2.12036"
                           xFract="0.25122749"
                           y3="2.12374"
                           yFract="0.25162796"
                           z3="6.35981"
                           zFract="0.28622007"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="-0.00477"
                           xFract="-0.00056517"
                           y3="-0.00498"
                           yFract="-0.00059005"
                           z3="6.35531"
                           zFract="0.28601755"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.22396"
                           xFract="0.50046919"
                           y3="6.35977"
                           yFract="0.75352725"
                           z3="8.4262"
                           zFract="0.37921692"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="-0.00768"
                           xFract="-0.00090995"
                           y3="2.09958"
                           yFract="0.2487654"
                           z3="8.44637"
                           zFract="0.38012466"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="-0.00633"
                           xFract="-0.00075"
                           y3="4.22797"
                           yFract="0.50094431"
                           z3="6.32862"
                           zFract="0.28481638"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.23263"
                           xFract="0.50149645"
                           y3="2.11577"
                           yFract="0.25068365"
                           z3="4.26902"
                           zFract="0.19212511"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="2.09009"
                           xFract="0.247641"
                           y3="6.33567"
                           yFract="0.7506718"
                           z3="6.35119"
                           zFract="0.28583213"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.09606"
                           xFract="0.24834834"
                           y3="0.00842"
                           yFract="0.00099763"
                           z3="8.4465"
                           zFract="0.38013051"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="2.08865"
                           xFract="0.24747038"
                           y3="4.2265"
                           yFract="0.50077014"
                           z3="4.23058"
                           zFract="0.19039514"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.25574"
                           xFract="0.5042346"
                           y3="4.23394"
                           yFract="0.50165166"
                           z3="6.31121"
                           zFract="0.28403285"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.23083"
                           xFract="0.50128318"
                           y3="2.10051"
                           yFract="0.24887559"
                           z3="8.39804"
                           zFract="0.37794959"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.33559"
                           xFract="0.75066232"
                           y3="4.21835"
                           yFract="0.4998045"
                           z3="4.17198"
                           zFract="0.18775788"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="6.31306"
                           xFract="0.74799289"
                           y3="0.00266"
                           yFract="0.00031517"
                           z3="8.6731"
                           zFract="0.39032853"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="-0.00197"
                           xFract="-0.00023341"
                           y3="6.32264"
                           yFract="0.74912796"
                           z3="4.19241"
                           zFract="0.18867732"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="6.30078"
                           xFract="0.74653791"
                           y3="6.35904"
                           yFract="0.75344076"
                           z3="6.40865"
                           zFract="0.28841809"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.28561"
                           xFract="0.5077737"
                           y3="-0.02426"
                           yFract="-0.00287441"
                           z3="6.39273"
                           zFract="0.28770162"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="2.12756"
                           xFract="0.25208057"
                           y3="4.22208"
                           yFract="0.50024645"
                           z3="8.44824"
                           zFract="0.38020882"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.34278"
                           xFract="0.75151422"
                           y3="2.08676"
                           yFract="0.24724645"
                           z3="6.39837"
                           zFract="0.28795545"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.2279"
                           xFract="0.50093602"
                           y3="6.31486"
                           yFract="0.74820616"
                           z3="4.23221"
                           zFract="0.1904685"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.31545"
                           xFract="0.74827607"
                           y3="4.2374"
                           yFract="0.50206161"
                           z3="8.48412"
                           zFract="0.38182358"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="2.1205"
                           xFract="0.25124408"
                           y3="0.01434"
                           yFract="0.00169905"
                           z3="4.27966"
                           zFract="0.19260396"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="6.33539"
                           xFract="0.75063863"
                           y3="-0.00796"
                           yFract="-0.00094313"
                           z3="4.21939"
                           zFract="0.18989154"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="-0.00819"
                           xFract="-0.00097038"
                           y3="2.12625"
                           yFract="0.25192536"
                           z3="4.21103"
                           zFract="0.1895153"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="-0.01961"
                           xFract="-0.00232346"
                           y3="6.33735"
                           yFract="0.75087085"
                           z3="8.42867"
                           zFract="0.37932808"/>
                     <atom elementType="O"
                           id="a41"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a42"
                           x3="0.07935"
                           xFract="0.00940166"
                           y3="2.08616"
                           yFract="0.24717536"
                           z3="6.4279"
                           zFract="0.28928443"/>
                     <atom elementType="O"
                           id="a43"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a44"
                           x3="1.99498"
                           xFract="0.23637204"
                           y3="-0.00187"
                           yFract="-0.00022156"
                           z3="6.40443"
                           zFract="0.28822817"/>
                     <atom elementType="O"
                           id="a45"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a46"
                           x3="0.02389"
                           xFract="0.00283057"
                           y3="0.05721"
                           yFract="0.00677844"
                           z3="4.2289"
                           zFract="0.19031953"/>
                     <atom elementType="O"
                           id="a47"
                           x3="-0.04929"
                           xFract="-0.00584005"
                           y3="0.02073"
                           yFract="0.00245616"
                           z3="8.4471"
                           zFract="0.38015752"/>
                     <atom elementType="O"
                           id="a48"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a49"
                           x3="2.15869"
                           xFract="0.25576896"
                           y3="2.12836"
                           yFract="0.25217536"
                           z3="4.20926"
                           zFract="0.18943564"/>
                     <atom elementType="O"
                           id="a50"
                           x3="2.12327"
                           xFract="0.25157227"
                           y3="2.11284"
                           yFract="0.25033649"
                           z3="8.52945"
                           zFract="0.38386364"/>
                     <atom elementType="O"
                           id="a51"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
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                           x3="4.1987"
                           xFract="0.4974763"
                           y3="2.16865"
                           yFract="0.25694905"
                           z3="6.35683"
                           zFract="0.28608596"/>
                     <atom elementType="O"
                           id="a53"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.7657346"
                           y3="0.00334"
                           yFract="0.00039573"
                           z3="6.26741"
                           zFract="0.28206166"/>
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
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                           xFract="0.49956043"
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                           xFract="0.501109"
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                           xFract="0.7500"
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                           yFract="0.2500"
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                           xFract="0.7463519"
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                           yFract="0.25145024"
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                           zFract="0.19232133"/>
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                           xFract="0.74980806"
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                           yFract="0.24475237"
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                           xFract="0.0000"
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                           yFract="0.7500"
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                           xFract="0.00593957"
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                           yFract="0.7519064"
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                           xFract="0.2500"
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                           yFract="0.5000"
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                           zFract="0.09495005"/>
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                           xFract="0.24647038"
                           y3="4.22874"
                           yFract="0.50103555"
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                           zFract="0.28490819"/>
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                           xFract="0.0000"
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                           yFract="0.5000"
                           z3="0.0000"
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                           x3="0.07286"
                           xFract="0.0086327"
                           y3="4.17278"
                           yFract="0.49440521"
                           z3="4.30601"
                           zFract="0.19378983"/>
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                     <atom elementType="O"
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                           xFract="0.2500"
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                           xFract="0.24811137"
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                           yFract="0.7494372"
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                           xFract="0.24605924"
                           y3="6.33828"
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                           z3="8.49892"
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                           xFract="0.5000"
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                           xFract="0.48925829"
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                     <bond atomRefs2="a32 a67" order="S"/>
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                     <bond atomRefs2="a32 a77" order="S"/>
                     <bond atomRefs2="a33 a52" order="S"/>
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                     <bond atomRefs2="a33 a60" order="S"/>
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                     <bond atomRefs2="a35 a74" order="S"/>
                     <bond atomRefs2="a35 a80" order="S"/>
                     <bond atomRefs2="a35 a77" order="S"/>
                     <bond atomRefs2="a35 a60" order="S"/>
                     <bond atomRefs2="a36 a78" order="S"/>
                     <bond atomRefs2="a36 a73" order="S"/>
                     <bond atomRefs2="a36 a71" order="S"/>
                     <bond atomRefs2="a36 a79" order="S"/>
                     <bond atomRefs2="a37 a46" order="S"/>
                     <bond atomRefs2="a37 a44" order="S"/>
                     <bond atomRefs2="a37 a43" order="S"/>
                     <bond atomRefs2="a37 a49" order="S"/>
                     <bond atomRefs2="a37 a56" order="S"/>
                     <bond atomRefs2="a38 a59" order="S"/>
                     <bond atomRefs2="a38 a54" order="S"/>
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                     <bond atomRefs2="a39 a66" order="S"/>
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                     <bond atomRefs2="a40 a62" order="S"/>
                     <bond atomRefs2="a40 a67" order="S"/>
                  </bondArray>
                  <formula concise="Cu10Mg10Ni10O40Zn10">
                     <atomArray count="10 10 10 40 10" elementType="Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.16">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
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                           id="a1"
                           x3="2.11844"
                           xFract="0.2510"
                           y3="2.12321"
                           yFract="0.25156517"
                           z3="6.37041"
                           zFract="0.28669712"/>
                     <atom elementType="Ni"
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="-0.01206"
                           xFract="-0.00142891"
                           y3="-0.0061"
                           yFract="-0.00072275"
                           z3="6.3616"
                           zFract="0.28630063"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.22429"
                           xFract="0.50050829"
                           y3="6.36005"
                           yFract="0.75356043"
                           z3="8.43066"
                           zFract="0.37941764"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="-0.00948"
                           xFract="-0.00112322"
                           y3="2.10278"
                           yFract="0.24914455"
                           z3="8.45664"
                           zFract="0.38058686"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="-0.00488"
                           xFract="-0.0005782"
                           y3="4.22799"
                           yFract="0.50094668"
                           z3="6.33346"
                           zFract="0.2850342"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.2355"
                           xFract="0.50183649"
                           y3="2.11183"
                           yFract="0.25021682"
                           z3="4.27528"
                           zFract="0.19240684"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="2.09036"
                           xFract="0.24767299"
                           y3="6.33657"
                           yFract="0.75077844"
                           z3="6.35545"
                           zFract="0.28602385"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.09608"
                           xFract="0.24835071"
                           y3="0.00936"
                           yFract="0.001109"
                           z3="8.45732"
                           zFract="0.38061746"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="2.09055"
                           xFract="0.2476955"
                           y3="4.22553"
                           yFract="0.50065521"
                           z3="4.23491"
                           zFract="0.19059001"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.2515"
                           xFract="0.50373223"
                           y3="4.23358"
                           yFract="0.501609"
                           z3="6.31793"
                           zFract="0.28433528"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.2300"
                           xFract="0.50118483"
                           y3="2.10098"
                           yFract="0.24893128"
                           z3="8.4086"
                           zFract="0.37842484"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.33788"
                           xFract="0.75093365"
                           y3="4.22036"
                           yFract="0.50004265"
                           z3="4.1767"
                           zFract="0.1879703"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="6.31303"
                           xFract="0.74798934"
                           y3="0.00591"
                           yFract="0.00070024"
                           z3="8.67374"
                           zFract="0.39035734"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="-0.00203"
                           xFract="-0.00024052"
                           y3="6.32245"
                           yFract="0.74910545"
                           z3="4.19316"
                           zFract="0.18871107"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="6.29657"
                           xFract="0.7460391"
                           y3="6.35856"
                           yFract="0.75338389"
                           z3="6.41471"
                           zFract="0.28869082"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.28447"
                           xFract="0.50763863"
                           y3="-0.02211"
                           yFract="-0.00261967"
                           z3="6.39888"
                           zFract="0.2879784"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="2.12589"
                           xFract="0.2518827"
                           y3="4.22516"
                           yFract="0.50061137"
                           z3="8.45309"
                           zFract="0.38042709"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.3417"
                           xFract="0.75138626"
                           y3="2.08689"
                           yFract="0.24726185"
                           z3="6.40172"
                           zFract="0.28810621"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.22816"
                           xFract="0.50096682"
                           y3="6.31614"
                           yFract="0.74835782"
                           z3="4.23219"
                           zFract="0.1904676"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.31443"
                           xFract="0.74815521"
                           y3="4.24022"
                           yFract="0.50239573"
                           z3="8.48862"
                           zFract="0.3820261"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="2.12249"
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                     <bond atomRefs2="a23 a65" order="S"/>
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                     <bond atomRefs2="a30 a61" order="S"/>
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                     <bond atomRefs2="a31 a71" order="S"/>
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                     <bond atomRefs2="a31 a78" order="S"/>
                     <bond atomRefs2="a31 a68" order="S"/>
                     <bond atomRefs2="a32 a70" order="S"/>
                     <bond atomRefs2="a32 a64" order="S"/>
                     <bond atomRefs2="a32 a67" order="S"/>
                     <bond atomRefs2="a32 a50" order="S"/>
                     <bond atomRefs2="a32 a77" order="S"/>
                     <bond atomRefs2="a33 a52" order="S"/>
                     <bond atomRefs2="a33 a59" order="S"/>
                     <bond atomRefs2="a33 a60" order="S"/>
                     <bond atomRefs2="a33 a54" order="S"/>
                     <bond atomRefs2="a33 a74" order="S"/>
                     <bond atomRefs2="a34 a76" order="S"/>
                     <bond atomRefs2="a34 a79" order="S"/>
                     <bond atomRefs2="a34 a72" order="S"/>
                     <bond atomRefs2="a34 a71" order="S"/>
                     <bond atomRefs2="a34 a69" order="S"/>
                     <bond atomRefs2="a35 a77" order="S"/>
                     <bond atomRefs2="a35 a74" order="S"/>
                     <bond atomRefs2="a35 a80" order="S"/>
                     <bond atomRefs2="a35 a60" order="S"/>
                     <bond atomRefs2="a36 a79" order="S"/>
                     <bond atomRefs2="a36 a78" order="S"/>
                     <bond atomRefs2="a36 a73" order="S"/>
                     <bond atomRefs2="a36 a71" order="S"/>
                     <bond atomRefs2="a37 a46" order="S"/>
                     <bond atomRefs2="a37 a44" order="S"/>
                     <bond atomRefs2="a37 a43" order="S"/>
                     <bond atomRefs2="a37 a49" order="S"/>
                     <bond atomRefs2="a37 a56" order="S"/>
                     <bond atomRefs2="a38 a59" order="S"/>
                     <bond atomRefs2="a38 a54" order="S"/>
                     <bond atomRefs2="a38 a56" order="S"/>
                     <bond atomRefs2="a38 a53" order="S"/>
                     <bond atomRefs2="a39 a66" order="S"/>
                     <bond atomRefs2="a39 a46" order="S"/>
                     <bond atomRefs2="a39 a41" order="S"/>
                     <bond atomRefs2="a39 a49" order="S"/>
                     <bond atomRefs2="a39 a42" order="S"/>
                     <bond atomRefs2="a40 a70" order="S"/>
                     <bond atomRefs2="a40 a62" order="S"/>
                     <bond atomRefs2="a40 a67" order="S"/>
                  </bondArray>
                  <formula concise="Cu10Mg10Ni10O40Zn10">
                     <atomArray count="10 10 10 40 10" elementType="Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.18">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
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                           id="a1"
                           x3="2.11682"
                           xFract="0.25080806"
                           y3="2.12415"
                           yFract="0.25167654"
                           z3="6.37961"
                           zFract="0.28711116"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="-0.00505"
                           xFract="-0.00059834"
                           y3="-0.00498"
                           yFract="-0.00059005"
                           z3="6.37044"
                           zFract="0.28669847"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.22014"
                           xFract="0.50001659"
                           y3="6.36325"
                           yFract="0.75393957"
                           z3="8.43964"
                           zFract="0.37982178"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="-0.00943"
                           xFract="-0.0011173"
                           y3="2.10638"
                           yFract="0.24957109"
                           z3="8.47104"
                           zFract="0.38123492"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="-0.00401"
                           xFract="-0.00047512"
                           y3="4.22834"
                           yFract="0.50098815"
                           z3="6.34198"
                           zFract="0.28541764"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.23522"
                           xFract="0.50180332"
                           y3="2.10792"
                           yFract="0.24975355"
                           z3="4.28022"
                           zFract="0.19262916"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="2.08857"
                           xFract="0.2474609"
                           y3="6.33823"
                           yFract="0.75097512"
                           z3="6.36258"
                           zFract="0.28634473"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.09829"
                           xFract="0.24861256"
                           y3="0.00932"
                           yFract="0.00110427"
                           z3="8.47092"
                           zFract="0.38122952"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="2.09482"
                           xFract="0.24820142"
                           y3="4.2234"
                           yFract="0.50040284"
                           z3="4.23703"
                           zFract="0.19068542"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.24301"
                           xFract="0.5027263"
                           y3="4.23405"
                           yFract="0.50166469"
                           z3="6.32612"
                           zFract="0.28470387"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.22579"
                           xFract="0.50068602"
                           y3="2.10084"
                           yFract="0.24891469"
                           z3="8.42416"
                           zFract="0.37912511"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.3383"
                           xFract="0.75098341"
                           y3="4.22139"
                           yFract="0.50016469"
                           z3="4.18188"
                           zFract="0.18820342"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="6.31247"
                           xFract="0.74792299"
                           y3="0.0101"
                           yFract="0.00119668"
                           z3="8.6791"
                           zFract="0.39059856"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="0.00372"
                           xFract="0.00044076"
                           y3="6.32083"
                           yFract="0.74891351"
                           z3="4.20028"
                           zFract="0.1890315"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="6.29466"
                           xFract="0.7458128"
                           y3="6.3580"
                           yFract="0.75331754"
                           z3="6.42054"
                           zFract="0.2889532"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.27658"
                           xFract="0.50670379"
                           y3="-0.0194"
                           yFract="-0.00229858"
                           z3="6.40409"
                           zFract="0.28821287"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="2.12255"
                           xFract="0.25148697"
                           y3="4.22871"
                           yFract="0.50103199"
                           z3="8.4631"
                           zFract="0.38087759"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.34242"
                           xFract="0.75147156"
                           y3="2.08938"
                           yFract="0.24755687"
                           z3="6.40694"
                           zFract="0.28834113"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.22615"
                           xFract="0.50072867"
                           y3="6.31734"
                           yFract="0.7485"
                           z3="4.23373"
                           zFract="0.1905369"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.31383"
                           xFract="0.74808412"
                           y3="4.24353"
                           yFract="0.50278791"
                           z3="8.49706"
                           zFract="0.38240594"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="2.12478"
                           xFract="0.25175118"
                           y3="0.01362"
                           yFract="0.00161374"
                           z3="4.28558"
                           zFract="0.19287039"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="6.34195"
                           xFract="0.75141588"
                           y3="-0.00636"
                           yFract="-0.00075355"
                           z3="4.23554"
                           zFract="0.19061836"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="-0.00407"
                           xFract="-0.00048223"
                           y3="2.12328"
                           yFract="0.25157346"
                           z3="4.21185"
                           zFract="0.18955221"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="-0.02918"
                           xFract="-0.00345735"
                           y3="6.3453"
                           yFract="0.7518128"
                           z3="8.44402"
                           zFract="0.3800189"/>
                     <atom elementType="O"
                           id="a41"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a42"
                           x3="0.07295"
                           xFract="0.00864336"
                           y3="2.07515"
                           yFract="0.24587085"
                           z3="6.44644"
                           zFract="0.29011881"/>
                     <atom elementType="O"
                           id="a43"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a44"
                           x3="1.98986"
                           xFract="0.2357654"
                           y3="0.00333"
                           yFract="0.00039455"
                           z3="6.42216"
                           zFract="0.2890261"/>
                     <atom elementType="O"
                           id="a45"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a46"
                           x3="0.0205"
                           xFract="0.00242891"
                           y3="0.07189"
                           yFract="0.00851777"
                           z3="4.23685"
                           zFract="0.19067732"/>
                     <atom elementType="O"
                           id="a47"
                           x3="-0.02909"
                           xFract="-0.00344668"
                           y3="0.02437"
                           yFract="0.00288744"
                           z3="8.48529"
                           zFract="0.38187624"/>
                     <atom elementType="O"
                           id="a48"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a49"
                           x3="2.1682"
                           xFract="0.25689573"
                           y3="2.12355"
                           yFract="0.25160545"
                           z3="4.2200"
                           zFract="0.18991899"/>
                     <atom elementType="O"
                           id="a50"
                           x3="2.11851"
                           xFract="0.25100829"
                           y3="2.12434"
                           yFract="0.25169905"
                           z3="8.54101"
                           zFract="0.38438389"/>
                     <atom elementType="O"
                           id="a51"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a52"
                           x3="4.20131"
                           xFract="0.49778555"
                           y3="2.15666"
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                     <bond atomRefs2="a21 a79" order="S"/>
                     <bond atomRefs2="a21 a73" order="S"/>
                     <bond atomRefs2="a21 a74" order="S"/>
                     <bond atomRefs2="a21 a59" order="S"/>
                     <bond atomRefs2="a22 a60" order="S"/>
                     <bond atomRefs2="a22 a57" order="S"/>
                     <bond atomRefs2="a23 a61" order="S"/>
                     <bond atomRefs2="a23 a65" order="S"/>
                     <bond atomRefs2="a23 a68" order="S"/>
                     <bond atomRefs2="a24 a58" order="S"/>
                     <bond atomRefs2="a24 a53" order="S"/>
                     <bond atomRefs2="a24 a51" order="S"/>
                     <bond atomRefs2="a24 a73" order="S"/>
                     <bond atomRefs2="a25 a41" order="S"/>
                     <bond atomRefs2="a25 a45" order="S"/>
                     <bond atomRefs2="a25 a48" order="S"/>
                     <bond atomRefs2="a25 a65" order="S"/>
                     <bond atomRefs2="a26 a66" order="S"/>
                     <bond atomRefs2="a26 a61" order="S"/>
                     <bond atomRefs2="a26 a62" order="S"/>
                     <bond atomRefs2="a26 a69" order="S"/>
                     <bond atomRefs2="a27 a78" order="S"/>
                     <bond atomRefs2="a27 a73" order="S"/>
                     <bond atomRefs2="a27 a75" order="S"/>
                     <bond atomRefs2="a27 a58" order="S"/>
                     <bond atomRefs2="a28 a80" order="S"/>
                     <bond atomRefs2="a28 a74" order="S"/>
                     <bond atomRefs2="a28 a72" order="S"/>
                     <bond atomRefs2="a29 a52" order="S"/>
                     <bond atomRefs2="a29 a57" order="S"/>
                     <bond atomRefs2="a30 a65" order="S"/>
                     <bond atomRefs2="a30 a61" order="S"/>
                     <bond atomRefs2="a30 a63" order="S"/>
                     <bond atomRefs2="a30 a41" order="S"/>
                     <bond atomRefs2="a31 a71" order="S"/>
                     <bond atomRefs2="a31 a75" order="S"/>
                     <bond atomRefs2="a31 a78" order="S"/>
                     <bond atomRefs2="a31 a68" order="S"/>
                     <bond atomRefs2="a32 a70" order="S"/>
                     <bond atomRefs2="a32 a64" order="S"/>
                     <bond atomRefs2="a32 a67" order="S"/>
                     <bond atomRefs2="a32 a50" order="S"/>
                     <bond atomRefs2="a32 a77" order="S"/>
                     <bond atomRefs2="a33 a52" order="S"/>
                     <bond atomRefs2="a33 a59" order="S"/>
                     <bond atomRefs2="a33 a60" order="S"/>
                     <bond atomRefs2="a33 a54" order="S"/>
                     <bond atomRefs2="a33 a74" order="S"/>
                     <bond atomRefs2="a34 a76" order="S"/>
                     <bond atomRefs2="a34 a79" order="S"/>
                     <bond atomRefs2="a34 a72" order="S"/>
                     <bond atomRefs2="a34 a71" order="S"/>
                     <bond atomRefs2="a34 a69" order="S"/>
                     <bond atomRefs2="a35 a77" order="S"/>
                     <bond atomRefs2="a35 a74" order="S"/>
                     <bond atomRefs2="a35 a80" order="S"/>
                     <bond atomRefs2="a35 a60" order="S"/>
                     <bond atomRefs2="a36 a79" order="S"/>
                     <bond atomRefs2="a36 a78" order="S"/>
                     <bond atomRefs2="a36 a73" order="S"/>
                     <bond atomRefs2="a36 a71" order="S"/>
                     <bond atomRefs2="a37 a46" order="S"/>
                     <bond atomRefs2="a37 a44" order="S"/>
                     <bond atomRefs2="a37 a43" order="S"/>
                     <bond atomRefs2="a37 a49" order="S"/>
                     <bond atomRefs2="a37 a56" order="S"/>
                     <bond atomRefs2="a38 a59" order="S"/>
                     <bond atomRefs2="a38 a54" order="S"/>
                     <bond atomRefs2="a38 a56" order="S"/>
                     <bond atomRefs2="a38 a53" order="S"/>
                     <bond atomRefs2="a39 a66" order="S"/>
                     <bond atomRefs2="a39 a46" order="S"/>
                     <bond atomRefs2="a39 a41" order="S"/>
                     <bond atomRefs2="a39 a49" order="S"/>
                     <bond atomRefs2="a39 a42" order="S"/>
                     <bond atomRefs2="a40 a70" order="S"/>
                     <bond atomRefs2="a40 a62" order="S"/>
                     <bond atomRefs2="a40 a67" order="S"/>
                  </bondArray>
                  <formula concise="Cu10Mg10Ni10O40Zn10">
                     <atomArray count="10 10 10 40 10" elementType="Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.20">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ni"
                           id="a1"
                           x3="2.11549"
                           xFract="0.25065047"
                           y3="2.12668"
                           yFract="0.2519763"
                           z3="6.38491"
                           zFract="0.28734968"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="-0.0029"
                           xFract="-0.0003436"
                           y3="-0.00231"
                           yFract="-0.0002737"
                           z3="6.38044"
                           zFract="0.28714851"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.21766"
                           xFract="0.49972275"
                           y3="6.37087"
                           yFract="0.75484242"
                           z3="8.45039"
                           zFract="0.38030558"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="-0.00774"
                           xFract="-0.00091706"
                           y3="2.10791"
                           yFract="0.24975237"
                           z3="8.48365"
                           zFract="0.38180243"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="-0.00354"
                           xFract="-0.00041943"
                           y3="4.22946"
                           yFract="0.50112085"
                           z3="6.35103"
                           zFract="0.28582493"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.23602"
                           xFract="0.5018981"
                           y3="2.10506"
                           yFract="0.24941469"
                           z3="4.28193"
                           zFract="0.19270612"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="2.08691"
                           xFract="0.24726422"
                           y3="6.33859"
                           yFract="0.75101777"
                           z3="6.3706"
                           zFract="0.28670567"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.10172"
                           xFract="0.24901896"
                           y3="0.00937"
                           yFract="0.00111019"
                           z3="8.48432"
                           zFract="0.38183258"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="2.09543"
                           xFract="0.2482737"
                           y3="4.22067"
                           yFract="0.50007938"
                           z3="4.23729"
                           zFract="0.19069712"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.23783"
                           xFract="0.50211256"
                           y3="4.2353"
                           yFract="0.5018128"
                           z3="6.33442"
                           zFract="0.28507741"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.22241"
                           xFract="0.50028555"
                           y3="2.09942"
                           yFract="0.24874645"
                           z3="8.43746"
                           zFract="0.37972367"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.33855"
                           xFract="0.75101303"
                           y3="4.22196"
                           yFract="0.50023223"
                           z3="4.18579"
                           zFract="0.18837939"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="6.31032"
                           xFract="0.74766825"
                           y3="0.01208"
                           yFract="0.00143128"
                           z3="8.69034"
                           zFract="0.39110441"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="0.00765"
                           xFract="0.0009064"
                           y3="6.31878"
                           yFract="0.74867062"
                           z3="4.2088"
                           zFract="0.18941494"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="6.29697"
                           xFract="0.74608649"
                           y3="6.35889"
                           yFract="0.75342299"
                           z3="6.42613"
                           zFract="0.28920477"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.26689"
                           xFract="0.50555569"
                           y3="-0.01716"
                           yFract="-0.00203318"
                           z3="6.41024"
                           zFract="0.28848965"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="2.11903"
                           xFract="0.25106991"
                           y3="4.23072"
                           yFract="0.50127014"
                           z3="8.47541"
                           zFract="0.38143159"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.34425"
                           xFract="0.75168839"
                           y3="2.09116"
                           yFract="0.24776777"
                           z3="6.41469"
                           zFract="0.28868992"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.22687"
                           xFract="0.50081398"
                           y3="6.31964"
                           yFract="0.74877251"
                           z3="4.23538"
                           zFract="0.19061116"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.31157"
                           xFract="0.74781635"
                           y3="4.24788"
                           yFract="0.50330332"
                           z3="8.50738"
                           zFract="0.38287039"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="2.12724"
                           xFract="0.25204265"
                           y3="0.01292"
                           yFract="0.00153081"
                           z3="4.29041"
                           zFract="0.19308776"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="6.34216"
                           xFract="0.75144076"
                           y3="-0.00547"
                           yFract="-0.0006481"
                           z3="4.24615"
                           zFract="0.19109586"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="0.00007"
                           xFract="0.00000829"
                           y3="2.12293"
                           yFract="0.25153199"
                           z3="4.21705"
                           zFract="0.18978623"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="-0.03252"
                           xFract="-0.00385308"
                           y3="6.35225"
                           yFract="0.75263626"
                           z3="8.4599"
                           zFract="0.38073357"/>
                     <atom elementType="O"
                           id="a41"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a42"
                           x3="0.0685"
                           xFract="0.00811611"
                           y3="2.06972"
                           yFract="0.24522749"
                           z3="6.46019"
                           zFract="0.29073762"/>
                     <atom elementType="O"
                           id="a43"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a44"
                           x3="1.99269"
                           xFract="0.23610071"
                           y3="0.00495"
                           yFract="0.00058649"
                           z3="6.43032"
                           zFract="0.28939334"/>
                     <atom elementType="O"
                           id="a45"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a46"
                           x3="0.02188"
                           xFract="0.00259242"
                           y3="0.07398"
                           yFract="0.0087654"
                           z3="4.23811"
                           zFract="0.19073402"/>
                     <atom elementType="O"
                           id="a47"
                           x3="-0.0274"
                           xFract="-0.00324645"
                           y3="0.02448"
                           yFract="0.00290047"
                           z3="8.50409"
                           zFract="0.38272232"/>
                     <atom elementType="O"
                           id="a48"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a49"
                           x3="2.17138"
                           xFract="0.25727251"
                           y3="2.12063"
                           yFract="0.25125948"
                           z3="4.22421"
                           zFract="0.19010846"/>
                     <atom elementType="O"
                           id="a50"
                           x3="2.11772"
                           xFract="0.25091469"
                           y3="2.12945"
                           yFract="0.2523045"
                           z3="8.54547"
                           zFract="0.38458461"/>
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.49748934"
                           y3="2.14866"
                           yFract="0.25458057"
                           z3="6.37724"
                           zFract="0.2870045"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.76744905"
                           y3="-0.01921"
                           yFract="-0.00227607"
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                           zFract="0.28285329"/>
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
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                           xFract="0.50159005"
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                           yFract="0.00111137"
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                           zFract="0.18866787"/>
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                           xFract="0.49946445"
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                           yFract="0.00059005"
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                           zFract="0.3865405"/>
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                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.74629502"
                           y3="2.14076"
                           yFract="0.25364455"
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                           zFract="0.19377768"/>
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                           xFract="0.74971445"
                           y3="2.05572"
                           yFract="0.24356872"
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                           zFract="0.38449415"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.00599882"
                           y3="6.36069"
                           yFract="0.75363626"
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                           zFract="0.28408596"/>
                     <atom elementType="O"
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a64"
                           x3="2.08252"
                           xFract="0.24674408"
                           y3="4.22495"
                           yFract="0.50058649"
                           z3="6.34332"
                           zFract="0.28547795"/>
                     <atom elementType="O"
                           id="a65"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
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                           x3="0.08142"
                           xFract="0.00964692"
                           y3="4.15411"
                           yFract="0.49219313"
                           z3="4.32384"
                           zFract="0.19459226"/>
                     <atom elementType="O"
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                           xFract="-0.00804858"
                           y3="4.21783"
                           yFract="0.49974289"
                           z3="8.43112"
                           zFract="0.37943834"/>
                     <atom elementType="O"
                           id="a68"
                           x3="2.1100"
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                     <bond atomRefs2="a35 a80" order="S"/>
                     <bond atomRefs2="a35 a60" order="S"/>
                     <bond atomRefs2="a36 a79" order="S"/>
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                     <bond atomRefs2="a37 a46" order="S"/>
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                     <bond atomRefs2="a37 a56" order="S"/>
                     <bond atomRefs2="a38 a59" order="S"/>
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                  <formula concise="Cu10Mg10Ni10O40Zn10">
                     <atomArray count="10 10 10 40 10" elementType="Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.21">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                           x3="2.11419"
                           xFract="0.25049645"
                           y3="2.12964"
                           yFract="0.25232701"
                           z3="6.38887"
                           zFract="0.2875279"/>
                     <atom elementType="Ni"
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="-0.00713"
                           xFract="-0.00084479"
                           y3="0.00058"
                           yFract="0.00006872"
                           z3="6.39061"
                           zFract="0.28760621"/>
                     <atom elementType="Ni"
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
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                           x3="4.2172"
                           xFract="0.49966825"
                           y3="6.38005"
                           yFract="0.75593009"
                           z3="8.46105"
                           zFract="0.38078533"/>
                     <atom elementType="Ni"
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="-0.00573"
                           xFract="-0.00067891"
                           y3="2.10836"
                           yFract="0.24980569"
                           z3="8.49459"
                           zFract="0.38229478"/>
                     <atom elementType="Ni"
                           id="a9"
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
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                           x3="-0.00308"
                           xFract="-0.00036493"
                           y3="4.23089"
                           yFract="0.50129028"
                           z3="6.35958"
                           zFract="0.28620972"/>
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
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                           x3="4.23826"
                           xFract="0.50216351"
                           y3="2.10261"
                           yFract="0.24912441"
                           z3="4.28248"
                           zFract="0.19273087"/>
                     <atom elementType="Mg"
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                           x3="2.08584"
                           xFract="0.24713744"
                           y3="6.33811"
                           yFract="0.7509609"
                           z3="6.3785"
                           zFract="0.28706121"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.10524"
                           xFract="0.24943602"
                           y3="0.00973"
                           yFract="0.00115284"
                           z3="8.49725"
                           zFract="0.38241449"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="2.09359"
                           xFract="0.24805569"
                           y3="4.21789"
                           yFract="0.49975"
                           z3="4.23728"
                           zFract="0.19069667"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.23532"
                           xFract="0.50181517"
                           y3="4.23673"
                           yFract="0.50198223"
                           z3="6.34262"
                           zFract="0.28544644"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a20"
                           x3="4.22031"
                           xFract="0.50003673"
                           y3="2.09749"
                           yFract="0.24851777"
                           z3="8.44865"
                           zFract="0.38022727"/>
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                           id="a21"
                           x3="6.33924"
                           xFract="0.75109479"
                           y3="4.2226"
                           yFract="0.50030806"
                           z3="4.18908"
                           zFract="0.18852745"/>
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                           id="a22"
                           x3="6.30749"
                           xFract="0.74733294"
                           y3="0.01278"
                           yFract="0.00151422"
                           z3="8.70347"
                           zFract="0.39169532"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="0.00915"
                           xFract="0.00108412"
                           y3="6.31687"
                           yFract="0.74844431"
                           z3="4.21644"
                           zFract="0.18975878"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="6.30076"
                           xFract="0.74653555"
                           y3="6.36055"
                           yFract="0.75361967"
                           z3="6.43183"
                           zFract="0.2894613"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.25793"
                           xFract="0.50449408"
                           y3="-0.01524"
                           yFract="-0.00180569"
                           z3="6.41732"
                           zFract="0.28880828"/>
                     <atom elementType="Cu"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="2.11578"
                           xFract="0.25068483"
                           y3="4.23192"
                           yFract="0.50141232"
                           z3="8.48775"
                           zFract="0.38198695"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.34617"
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                     <bond atomRefs2="a32 a70" order="S"/>
                     <bond atomRefs2="a32 a64" order="S"/>
                     <bond atomRefs2="a32 a67" order="S"/>
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                     <bond atomRefs2="a32 a77" order="S"/>
                     <bond atomRefs2="a33 a59" order="S"/>
                     <bond atomRefs2="a33 a60" order="S"/>
                     <bond atomRefs2="a33 a54" order="S"/>
                     <bond atomRefs2="a33 a52" order="S"/>
                     <bond atomRefs2="a33 a74" order="S"/>
                     <bond atomRefs2="a34 a76" order="S"/>
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                     <bond atomRefs2="a35 a77" order="S"/>
                     <bond atomRefs2="a35 a74" order="S"/>
                     <bond atomRefs2="a35 a80" order="S"/>
                     <bond atomRefs2="a35 a60" order="S"/>
                     <bond atomRefs2="a36 a79" order="S"/>
                     <bond atomRefs2="a36 a78" order="S"/>
                     <bond atomRefs2="a36 a73" order="S"/>
                     <bond atomRefs2="a36 a71" order="S"/>
                     <bond atomRefs2="a37 a46" order="S"/>
                     <bond atomRefs2="a37 a44" order="S"/>
                     <bond atomRefs2="a37 a43" order="S"/>
                     <bond atomRefs2="a37 a49" order="S"/>
                     <bond atomRefs2="a37 a56" order="S"/>
                     <bond atomRefs2="a38 a59" order="S"/>
                     <bond atomRefs2="a38 a54" order="S"/>
                     <bond atomRefs2="a38 a56" order="S"/>
                     <bond atomRefs2="a38 a53" order="S"/>
                     <bond atomRefs2="a39 a66" order="S"/>
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                     <bond atomRefs2="a39 a42" order="S"/>
                     <bond atomRefs2="a40 a62" order="S"/>
                     <bond atomRefs2="a40 a67" order="S"/>
                     <bond atomRefs2="a40 a70" order="S"/>
                  </bondArray>
                  <formula concise="Cu10Mg10Ni10O40Zn10">
                     <atomArray count="10 10 10 40 10" elementType="Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.23">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
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                           id="a1"
                           x3="2.1118"
                           xFract="0.25021327"
                           y3="2.12969"
                           yFract="0.25233294"
                           z3="6.39512"
                           zFract="0.28780918"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="-0.00421"
                           xFract="-0.00049882"
                           y3="-0.00189"
                           yFract="-0.00022393"
                           z3="6.39867"
                           zFract="0.28796895"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.2219"
                           xFract="0.50022512"
                           y3="6.38876"
                           yFract="0.75696209"
                           z3="8.47155"
                           zFract="0.38125788"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="-0.00644"
                           xFract="-0.00076303"
                           y3="2.10843"
                           yFract="0.24981398"
                           z3="8.50413"
                           zFract="0.38272412"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="-0.00337"
                           xFract="-0.00039929"
                           y3="4.23622"
                           yFract="0.5019218"
                           z3="6.37268"
                           zFract="0.28679928"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.24081"
                           xFract="0.50246564"
                           y3="2.10258"
                           yFract="0.24912085"
                           z3="4.28614"
                           zFract="0.19289559"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="2.08488"
                           xFract="0.2470237"
                           y3="6.33929"
                           yFract="0.75110071"
                           z3="6.38583"
                           zFract="0.28739109"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.10628"
                           xFract="0.24955924"
                           y3="0.01114"
                           yFract="0.00131991"
                           z3="8.50495"
                           zFract="0.38276103"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="2.09444"
                           xFract="0.2481564"
                           y3="4.21941"
                           yFract="0.49993009"
                           z3="4.24256"
                           zFract="0.19093429"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.23989"
                           xFract="0.50235664"
                           y3="4.23965"
                           yFract="0.5023282"
                           z3="6.35098"
                           zFract="0.28582268"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.22345"
                           xFract="0.50040877"
                           y3="2.09618"
                           yFract="0.24836256"
                           z3="8.45554"
                           zFract="0.38053735"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.34184"
                           xFract="0.75140284"
                           y3="4.22362"
                           yFract="0.50042891"
                           z3="4.19239"
                           zFract="0.18867642"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="6.30274"
                           xFract="0.74677014"
                           y3="0.01492"
                           yFract="0.00176777"
                           z3="8.72283"
                           zFract="0.39256661"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="0.00721"
                           xFract="0.00085427"
                           y3="6.31877"
                           yFract="0.74866943"
                           z3="4.21834"
                           zFract="0.18984428"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="6.30589"
                           xFract="0.74714336"
                           y3="6.36141"
                           yFract="0.75372156"
                           z3="6.4415"
                           zFract="0.28989649"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.25334"
                           xFract="0.50395024"
                           y3="-0.01372"
                           yFract="-0.00162559"
                           z3="6.43017"
                           zFract="0.28938659"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="2.11514"
                           xFract="0.250609"
                           y3="4.23435"
                           yFract="0.50170024"
                           z3="8.49776"
                           zFract="0.38243744"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.34362"
                           xFract="0.75161374"
                           y3="2.0916"
                           yFract="0.24781991"
                           z3="6.4354"
                           zFract="0.28962196"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.23529"
                           xFract="0.50181161"
                           y3="6.32495"
                           yFract="0.74940166"
                           z3="4.23881"
                           zFract="0.19076553"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.30372"
                           xFract="0.74688626"
                           y3="4.25953"
                           yFract="0.50468365"
                           z3="8.52875"
                           zFract="0.38383213"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="2.13021"
                           xFract="0.25239455"
                           y3="0.01002"
                           yFract="0.0011872"
                           z3="4.29846"
                           zFract="0.19345005"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="6.34251"
                           xFract="0.75148223"
                           y3="-0.00488"
                           yFract="-0.0005782"
                           z3="4.25346"
                           zFract="0.19142484"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="-0.00001"
                           xFract="-0.00000118"
                           y3="2.11905"
                           yFract="0.25107227"
                           z3="4.22773"
                           zFract="0.19026688"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="-0.0376"
                           xFract="-0.00445498"
                           y3="6.36313"
                           yFract="0.75392536"
                           z3="8.4923"
                           zFract="0.38219172"/>
                     <atom elementType="O"
                           id="a41"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a42"
                           x3="0.06557"
                           xFract="0.00776896"
                           y3="2.06505"
                           yFract="0.24467417"
                           z3="6.48477"
                           zFract="0.29184383"/>
                     <atom elementType="O"
                           id="a43"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a44"
                           x3="2.00668"
                           xFract="0.23775829"
                           y3="0.00619"
                           yFract="0.00073341"
                           z3="6.44592"
                           zFract="0.29009541"/>
                     <atom elementType="O"
                           id="a45"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a46"
                           x3="0.02619"
                           xFract="0.00310308"
                           y3="0.07455"
                           yFract="0.00883294"
                           z3="4.23723"
                           zFract="0.19069442"/>
                     <atom elementType="O"
                           id="a47"
                           x3="-0.03057"
                           xFract="-0.00362204"
                           y3="0.02418"
                           yFract="0.00286493"
                           z3="8.53395"
                           zFract="0.38406616"/>
                     <atom elementType="O"
                           id="a48"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a49"
                           x3="2.17273"
                           xFract="0.25743246"
                           y3="2.12049"
                           yFract="0.25124289"
                           z3="4.22673"
                           zFract="0.19022187"/>
                     <atom elementType="O"
                           id="a50"
                           x3="2.11423"
                           xFract="0.25050118"
                           y3="2.13337"
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                     <bond atomRefs2="a21 a79" order="S"/>
                     <bond atomRefs2="a21 a73" order="S"/>
                     <bond atomRefs2="a21 a74" order="S"/>
                     <bond atomRefs2="a22 a60" order="S"/>
                     <bond atomRefs2="a22 a57" order="S"/>
                     <bond atomRefs2="a23 a61" order="S"/>
                     <bond atomRefs2="a23 a65" order="S"/>
                     <bond atomRefs2="a23 a68" order="S"/>
                     <bond atomRefs2="a24 a58" order="S"/>
                     <bond atomRefs2="a24 a53" order="S"/>
                     <bond atomRefs2="a24 a51" order="S"/>
                     <bond atomRefs2="a24 a73" order="S"/>
                     <bond atomRefs2="a25 a41" order="S"/>
                     <bond atomRefs2="a25 a45" order="S"/>
                     <bond atomRefs2="a25 a48" order="S"/>
                     <bond atomRefs2="a25 a65" order="S"/>
                     <bond atomRefs2="a26 a66" order="S"/>
                     <bond atomRefs2="a26 a61" order="S"/>
                     <bond atomRefs2="a26 a69" order="S"/>
                     <bond atomRefs2="a26 a62" order="S"/>
                     <bond atomRefs2="a27 a78" order="S"/>
                     <bond atomRefs2="a27 a73" order="S"/>
                     <bond atomRefs2="a27 a75" order="S"/>
                     <bond atomRefs2="a27 a58" order="S"/>
                     <bond atomRefs2="a28 a74" order="S"/>
                     <bond atomRefs2="a28 a72" order="S"/>
                     <bond atomRefs2="a29 a52" order="S"/>
                     <bond atomRefs2="a30 a65" order="S"/>
                     <bond atomRefs2="a30 a61" order="S"/>
                     <bond atomRefs2="a30 a63" order="S"/>
                     <bond atomRefs2="a30 a41" order="S"/>
                     <bond atomRefs2="a31 a71" order="S"/>
                     <bond atomRefs2="a31 a75" order="S"/>
                     <bond atomRefs2="a31 a78" order="S"/>
                     <bond atomRefs2="a31 a68" order="S"/>
                     <bond atomRefs2="a32 a70" order="S"/>
                     <bond atomRefs2="a32 a64" order="S"/>
                     <bond atomRefs2="a32 a67" order="S"/>
                     <bond atomRefs2="a32 a50" order="S"/>
                     <bond atomRefs2="a32 a77" order="S"/>
                     <bond atomRefs2="a33 a59" order="S"/>
                     <bond atomRefs2="a33 a60" order="S"/>
                     <bond atomRefs2="a33 a54" order="S"/>
                     <bond atomRefs2="a33 a52" order="S"/>
                     <bond atomRefs2="a33 a74" order="S"/>
                     <bond atomRefs2="a34 a76" order="S"/>
                     <bond atomRefs2="a34 a79" order="S"/>
                     <bond atomRefs2="a34 a72" order="S"/>
                     <bond atomRefs2="a34 a71" order="S"/>
                     <bond atomRefs2="a34 a69" order="S"/>
                     <bond atomRefs2="a35 a77" order="S"/>
                     <bond atomRefs2="a35 a74" order="S"/>
                     <bond atomRefs2="a35 a80" order="S"/>
                     <bond atomRefs2="a35 a60" order="S"/>
                     <bond atomRefs2="a36 a79" order="S"/>
                     <bond atomRefs2="a36 a78" order="S"/>
                     <bond atomRefs2="a36 a73" order="S"/>
                     <bond atomRefs2="a36 a71" order="S"/>
                     <bond atomRefs2="a37 a46" order="S"/>
                     <bond atomRefs2="a37 a44" order="S"/>
                     <bond atomRefs2="a37 a43" order="S"/>
                     <bond atomRefs2="a37 a49" order="S"/>
                     <bond atomRefs2="a37 a56" order="S"/>
                     <bond atomRefs2="a38 a59" order="S"/>
                     <bond atomRefs2="a38 a54" order="S"/>
                     <bond atomRefs2="a38 a56" order="S"/>
                     <bond atomRefs2="a38 a53" order="S"/>
                     <bond atomRefs2="a39 a66" order="S"/>
                     <bond atomRefs2="a39 a46" order="S"/>
                     <bond atomRefs2="a39 a41" order="S"/>
                     <bond atomRefs2="a39 a49" order="S"/>
                     <bond atomRefs2="a40 a62" order="S"/>
                     <bond atomRefs2="a40 a67" order="S"/>
                     <bond atomRefs2="a40 a70" order="S"/>
                  </bondArray>
                  <formula concise="Cu10Mg10Ni10O40Zn10">
                     <atomArray count="10 10 10 40 10" elementType="Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.25">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ni"
                           id="a1"
                           x3="2.10851"
                           xFract="0.24982346"
                           y3="2.13182"
                           yFract="0.25258531"
                           z3="6.4035"
                           zFract="0.28818632"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="-0.01117"
                           xFract="-0.00132346"
                           y3="-0.00303"
                           yFract="-0.000359"
                           z3="6.4093"
                           zFract="0.28844734"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.22467"
                           xFract="0.50055332"
                           y3="6.39679"
                           yFract="0.75791351"
                           z3="8.48453"
                           zFract="0.38184203"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="-0.00786"
                           xFract="-0.00093128"
                           y3="2.10949"
                           yFract="0.24993957"
                           z3="8.51373"
                           zFract="0.38315617"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="-0.00511"
                           xFract="-0.00060545"
                           y3="4.23982"
                           yFract="0.50234834"
                           z3="6.38658"
                           zFract="0.28742484"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.23983"
                           xFract="0.50234953"
                           y3="2.1035"
                           yFract="0.24922986"
                           z3="4.29211"
                           zFract="0.19316427"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="2.08586"
                           xFract="0.24713981"
                           y3="6.34076"
                           yFract="0.75127488"
                           z3="6.39467"
                           zFract="0.28778893"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.10501"
                           xFract="0.24940877"
                           y3="0.01376"
                           yFract="0.00163033"
                           z3="8.51633"
                           zFract="0.38327318"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="2.09094"
                           xFract="0.24774171"
                           y3="4.22228"
                           yFract="0.50027014"
                           z3="4.25255"
                           zFract="0.19138389"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.24365"
                           xFract="0.50280213"
                           y3="4.24421"
                           yFract="0.50286848"
                           z3="6.35881"
                           zFract="0.28617507"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.22421"
                           xFract="0.50049882"
                           y3="2.09701"
                           yFract="0.2484609"
                           z3="8.46558"
                           zFract="0.3809892"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.34652"
                           xFract="0.75195735"
                           y3="4.22327"
                           yFract="0.50038744"
                           z3="4.19602"
                           zFract="0.18883978"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="6.29932"
                           xFract="0.74636493"
                           y3="0.01789"
                           yFract="0.00211967"
                           z3="8.74599"
                           zFract="0.39360891"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="0.00686"
                           xFract="0.0008128"
                           y3="6.32035"
                           yFract="0.74885664"
                           z3="4.21862"
                           zFract="0.18985689"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="6.31264"
                           xFract="0.74794313"
                           y3="6.36334"
                           yFract="0.75395024"
                           z3="6.45435"
                           zFract="0.2904748"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.25416"
                           xFract="0.50404739"
                           y3="-0.01378"
                           yFract="-0.0016327"
                           z3="6.44639"
                           zFract="0.29011656"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="2.11738"
                           xFract="0.25087441"
                           y3="4.23766"
                           yFract="0.50209242"
                           z3="8.50515"
                           zFract="0.38277003"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.34362"
                           xFract="0.75161374"
                           y3="2.08824"
                           yFract="0.2474218"
                           z3="6.44704"
                           zFract="0.29014581"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.24037"
                           xFract="0.50241351"
                           y3="6.32789"
                           yFract="0.74975"
                           z3="4.24317"
                           zFract="0.19096175"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.30144"
                           xFract="0.74661611"
                           y3="4.26801"
                           yFract="0.50568839"
                           z3="8.54204"
                           zFract="0.38443024"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="2.13122"
                           xFract="0.25251422"
                           y3="0.00969"
                           yFract="0.0011481"
                           z3="4.30186"
                           zFract="0.19360306"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="6.34128"
                           xFract="0.75133649"
                           y3="-0.00438"
                           yFract="-0.00051896"
                           z3="4.25629"
                           zFract="0.19155221"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="-0.00443"
                           xFract="-0.00052488"
                           y3="2.12024"
                           yFract="0.25121327"
                           z3="4.23289"
                           zFract="0.1904991"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="-0.03632"
                           xFract="-0.00430332"
                           y3="6.36445"
                           yFract="0.75408175"
                           z3="8.50918"
                           zFract="0.3829514"/>
                     <atom elementType="O"
                           id="a41"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a42"
                           x3="0.0682"
                           xFract="0.00808057"
                           y3="2.06842"
                           yFract="0.24507346"
                           z3="6.49178"
                           zFract="0.29215932"/>
                     <atom elementType="O"
                           id="a43"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a44"
                           x3="2.01836"
                           xFract="0.23914218"
                           y3="0.00657"
                           yFract="0.00077844"
                           z3="6.45369"
                           zFract="0.29044509"/>
                     <atom elementType="O"
                           id="a45"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a46"
                           x3="0.0226"
                           xFract="0.00267773"
                           y3="0.07258"
                           yFract="0.00859953"
                           z3="4.23915"
                           zFract="0.19078083"/>
                     <atom elementType="O"
                           id="a47"
                           x3="-0.03545"
                           xFract="-0.00420024"
                           y3="0.02541"
                           yFract="0.00301066"
                           z3="8.54519"
                           zFract="0.38457201"/>
                     <atom elementType="O"
                           id="a48"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a49"
                           x3="2.16985"
                           xFract="0.25709123"
                           y3="2.1230"
                           yFract="0.25154028"
                           z3="4.22812"
                           zFract="0.19028443"/>
                     <atom elementType="O"
                           id="a50"
                           x3="2.11109"
                           xFract="0.25012915"
                           y3="2.13359"
                           yFract="0.25279502"
                           z3="8.56578"
                           zFract="0.38549865"/>
                     <atom elementType="O"
                           id="a51"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a52"
                           x3="4.19282"
                           xFract="0.49677962"
                           y3="2.12507"
                           yFract="0.25178555"
                           z3="6.39888"
                           zFract="0.2879784"/>
                     <atom elementType="O"
                           id="a53"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a54"
                           x3="6.44537"
                           xFract="0.76366943"
                           y3="-0.0415"
                           yFract="-0.00491706"
                           z3="6.30586"
                           zFract="0.28379208"/>
                     <atom elementType="O"
                           id="a55"
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="4.23238"
                           xFract="0.50146682"
                           y3="0.00913"
                           yFract="0.00108175"
                           z3="4.1644"
                           zFract="0.18741674"/>
                     <atom elementType="O"
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                           x3="4.21278"
                           xFract="0.49914455"
                           y3="0.01837"
                           yFract="0.00217654"
                           z3="8.70525"
                           zFract="0.39177543"/>
                     <atom elementType="O"
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                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
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                           x3="6.30343"
                           xFract="0.7468519"
                           y3="2.14861"
                           yFract="0.25457464"
                           z3="4.35819"
                           zFract="0.19613816"/>
                     <atom elementType="O"
                           id="a60"
                           x3="6.32907"
                           xFract="0.74988981"
                           y3="2.06008"
                           yFract="0.24408531"
                           z3="8.54949"
                           zFract="0.38476553"/>
                     <atom elementType="O"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a62"
                           x3="0.04922"
                           xFract="0.00583175"
                           y3="6.36958"
                           yFract="0.75468957"
                           z3="6.34714"
                           zFract="0.28564986"/>
                     <atom elementType="O"
                           id="a63"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a64"
                           x3="2.0845"
                           xFract="0.24697867"
                           y3="4.2327"
                           yFract="0.50150474"
                           z3="6.36537"
                           zFract="0.2864703"/>
                     <atom elementType="O"
                           id="a65"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a66"
                           x3="0.07726"
                           xFract="0.00915403"
                           y3="4.1511"
                           yFract="0.49183649"
                           z3="4.3600"
                           zFract="0.19621962"/>
                     <atom elementType="O"
                           id="a67"
                           x3="-0.0752"
                           xFract="-0.00890995"
                           y3="4.23163"
                           yFract="0.50137796"
                           z3="8.47251"
                           zFract="0.38130108"/>
                     <atom elementType="O"
                           id="a68"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a69"
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                     <bond atomRefs2="a32 a50" order="S"/>
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                     <bond atomRefs2="a35 a77" order="S"/>
                     <bond atomRefs2="a35 a74" order="S"/>
                     <bond atomRefs2="a35 a80" order="S"/>
                     <bond atomRefs2="a35 a60" order="S"/>
                     <bond atomRefs2="a36 a79" order="S"/>
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                     <bond atomRefs2="a37 a46" order="S"/>
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                     <bond atomRefs2="a37 a56" order="S"/>
                     <bond atomRefs2="a38 a59" order="S"/>
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                  <formula concise="Cu10Mg10Ni10O40Zn10">
                     <atomArray count="10 10 10 40 10" elementType="Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.26">
                  <crystal>
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                  <atomArray>
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                           x3="2.10683"
                           xFract="0.24962441"
                           y3="2.13355"
                           yFract="0.25279028"
                           z3="6.4077"
                           zFract="0.28837534"/>
                     <atom elementType="Ni"
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                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="-0.01811"
                           xFract="-0.00214573"
                           y3="-0.00292"
                           yFract="-0.00034597"
                           z3="6.41456"
                           zFract="0.28868407"/>
                     <atom elementType="Ni"
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
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                           x3="4.22494"
                           xFract="0.50058531"
                           y3="6.39965"
                           yFract="0.75825237"
                           z3="8.4907"
                           zFract="0.38211971"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="-0.00873"
                           xFract="-0.00103436"
                           y3="2.11034"
                           yFract="0.25004028"
                           z3="8.51753"
                           zFract="0.38332718"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="-0.0064"
                           xFract="-0.00075829"
                           y3="4.2405"
                           yFract="0.50242891"
                           z3="6.3924"
                           zFract="0.28768677"/>
                     <atom elementType="Mg"
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a13"
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                           xFract="0.50212678"
                           y3="2.10426"
                           yFract="0.24931991"
                           z3="4.29543"
                           zFract="0.19331368"/>
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                           id="a14"
                           x3="2.08707"
                           xFract="0.24728318"
                           y3="6.34146"
                           yFract="0.75135782"
                           z3="6.39878"
                           zFract="0.2879739"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.10353"
                           xFract="0.24923341"
                           y3="0.01531"
                           yFract="0.00181398"
                           z3="8.52236"
                           zFract="0.38354455"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="2.08772"
                           xFract="0.24736019"
                           y3="4.22398"
                           yFract="0.50047156"
                           z3="4.25848"
                           zFract="0.19165077"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.24478"
                           xFract="0.50293602"
                           y3="4.2467"
                           yFract="0.50316351"
                           z3="6.36167"
                           zFract="0.28630378"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a20"
                           x3="4.2235"
                           xFract="0.50041469"
                           y3="2.09823"
                           yFract="0.24860545"
                           z3="8.47085"
                           zFract="0.38122637"/>
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                           x3="6.34924"
                           xFract="0.75227962"
                           y3="4.22256"
                           yFract="0.50030332"
                           z3="4.19758"
                           zFract="0.18890999"/>
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                           id="a22"
                           x3="6.29855"
                           xFract="0.7462737"
                           y3="0.01941"
                           yFract="0.00229976"
                           z3="8.75672"
                           zFract="0.39409181"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
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                           xFract="0.00087796"
                           y3="6.32083"
                           yFract="0.74891351"
                           z3="4.21805"
                           zFract="0.18983123"/>
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                           id="a27"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="6.31599"
                           xFract="0.74834005"
                           y3="6.36456"
                           yFract="0.75409479"
                           z3="6.46076"
                           zFract="0.29076328"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.25678"
                           xFract="0.50435782"
                           y3="-0.01447"
                           yFract="-0.00171445"
                           z3="6.4542"
                           zFract="0.29046805"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.25112322"
                           y3="4.23933"
                           yFract="0.50229028"
                           z3="8.50695"
                           zFract="0.38285104"/>
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                           x3="6.34471"
                           xFract="0.75174289"
                           y3="2.08563"
                           yFract="0.24711256"
                           z3="6.45146"
                           zFract="0.29034473"/>
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                           xFract="0.5026173"
                           y3="6.32928"
                           yFract="0.74991469"
                           z3="4.24583"
                           zFract="0.19108146"/>
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                           x3="6.30151"
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                     <bond atomRefs2="a23 a61" order="S"/>
                     <bond atomRefs2="a23 a65" order="S"/>
                     <bond atomRefs2="a23 a68" order="S"/>
                     <bond atomRefs2="a24 a58" order="S"/>
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                     <bond atomRefs2="a28 a74" order="S"/>
                     <bond atomRefs2="a28 a72" order="S"/>
                     <bond atomRefs2="a29 a54" order="S"/>
                     <bond atomRefs2="a29 a52" order="S"/>
                     <bond atomRefs2="a30 a65" order="S"/>
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                     <bond atomRefs2="a31 a71" order="S"/>
                     <bond atomRefs2="a31 a75" order="S"/>
                     <bond atomRefs2="a31 a78" order="S"/>
                     <bond atomRefs2="a31 a68" order="S"/>
                     <bond atomRefs2="a32 a70" order="S"/>
                     <bond atomRefs2="a32 a64" order="S"/>
                     <bond atomRefs2="a32 a67" order="S"/>
                     <bond atomRefs2="a32 a50" order="S"/>
                     <bond atomRefs2="a32 a77" order="S"/>
                     <bond atomRefs2="a33 a59" order="S"/>
                     <bond atomRefs2="a33 a60" order="S"/>
                     <bond atomRefs2="a33 a54" order="S"/>
                     <bond atomRefs2="a33 a52" order="S"/>
                     <bond atomRefs2="a33 a74" order="S"/>
                     <bond atomRefs2="a34 a76" order="S"/>
                     <bond atomRefs2="a34 a72" order="S"/>
                     <bond atomRefs2="a34 a71" order="S"/>
                     <bond atomRefs2="a34 a79" order="S"/>
                     <bond atomRefs2="a34 a69" order="S"/>
                     <bond atomRefs2="a35 a77" order="S"/>
                     <bond atomRefs2="a35 a74" order="S"/>
                     <bond atomRefs2="a35 a80" order="S"/>
                     <bond atomRefs2="a35 a60" order="S"/>
                     <bond atomRefs2="a36 a78" order="S"/>
                     <bond atomRefs2="a36 a79" order="S"/>
                     <bond atomRefs2="a36 a73" order="S"/>
                     <bond atomRefs2="a36 a71" order="S"/>
                     <bond atomRefs2="a37 a46" order="S"/>
                     <bond atomRefs2="a37 a44" order="S"/>
                     <bond atomRefs2="a37 a43" order="S"/>
                     <bond atomRefs2="a37 a49" order="S"/>
                     <bond atomRefs2="a37 a56" order="S"/>
                     <bond atomRefs2="a38 a59" order="S"/>
                     <bond atomRefs2="a38 a54" order="S"/>
                     <bond atomRefs2="a38 a56" order="S"/>
                     <bond atomRefs2="a38 a53" order="S"/>
                     <bond atomRefs2="a39 a66" order="S"/>
                     <bond atomRefs2="a39 a46" order="S"/>
                     <bond atomRefs2="a39 a41" order="S"/>
                     <bond atomRefs2="a39 a49" order="S"/>
                     <bond atomRefs2="a40 a62" order="S"/>
                     <bond atomRefs2="a40 a67" order="S"/>
                     <bond atomRefs2="a40 a70" order="S"/>
                  </bondArray>
                  <formula concise="Cu10Mg10Ni10O40Zn10">
                     <atomArray count="10 10 10 40 10" elementType="Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.28">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
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                           id="a1"
                           x3="2.10798"
                           xFract="0.24976066"
                           y3="2.12917"
                           yFract="0.25227133"
                           z3="6.4133"
                           zFract="0.28862736"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="-0.01861"
                           xFract="-0.00220498"
                           y3="-0.00052"
                           yFract="-0.00006161"
                           z3="6.41767"
                           zFract="0.28882403"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.22037"
                           xFract="0.50004384"
                           y3="6.40361"
                           yFract="0.75872156"
                           z3="8.50433"
                           zFract="0.38273312"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="-0.00864"
                           xFract="-0.0010237"
                           y3="2.11502"
                           yFract="0.25059479"
                           z3="8.52016"
                           zFract="0.38344554"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="-0.01394"
                           xFract="-0.00165166"
                           y3="4.23939"
                           yFract="0.50229739"
                           z3="6.40072"
                           zFract="0.28806121"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.23669"
                           xFract="0.50197749"
                           y3="2.10255"
                           yFract="0.2491173"
                           z3="4.29936"
                           zFract="0.19349055"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="2.08756"
                           xFract="0.24734123"
                           y3="6.34872"
                           yFract="0.75221801"
                           z3="6.40574"
                           zFract="0.28828713"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.10274"
                           xFract="0.24913981"
                           y3="0.01845"
                           yFract="0.00218602"
                           z3="8.52976"
                           zFract="0.38387759"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="2.08799"
                           xFract="0.24739218"
                           y3="4.22581"
                           yFract="0.50068839"
                           z3="4.26343"
                           zFract="0.19187354"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.24633"
                           xFract="0.50311967"
                           y3="4.24812"
                           yFract="0.50333175"
                           z3="6.36586"
                           zFract="0.28649235"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.21951"
                           xFract="0.49994194"
                           y3="2.09975"
                           yFract="0.24878555"
                           z3="8.47967"
                           zFract="0.38162331"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.35116"
                           xFract="0.75250711"
                           y3="4.22278"
                           yFract="0.50032938"
                           z3="4.20088"
                           zFract="0.18905851"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="6.29818"
                           xFract="0.74622986"
                           y3="0.02032"
                           yFract="0.00240758"
                           z3="8.77182"
                           zFract="0.39477138"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="0.00486"
                           xFract="0.00057583"
                           y3="6.32262"
                           yFract="0.74912559"
                           z3="4.22108"
                           zFract="0.1899676"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="6.32165"
                           xFract="0.74901066"
                           y3="6.36175"
                           yFract="0.75376185"
                           z3="6.46801"
                           zFract="0.29108956"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.26066"
                           xFract="0.50481754"
                           y3="-0.01445"
                           yFract="-0.00171209"
                           z3="6.46301"
                           zFract="0.29086454"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="2.12347"
                           xFract="0.25159597"
                           y3="4.2411"
                           yFract="0.5025"
                           z3="8.50977"
                           zFract="0.38297795"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.34819"
                           xFract="0.75215521"
                           y3="2.08535"
                           yFract="0.24707938"
                           z3="6.4577"
                           zFract="0.29062556"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.2415"
                           xFract="0.50254739"
                           y3="6.33376"
                           yFract="0.7504455"
                           z3="4.24821"
                           zFract="0.19118857"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.30303"
                           xFract="0.7468045"
                           y3="4.27558"
                           yFract="0.50658531"
                           z3="8.55528"
                           zFract="0.3850261"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="2.13072"
                           xFract="0.25245498"
                           y3="0.01501"
                           yFract="0.00177844"
                           z3="4.30848"
                           zFract="0.19390099"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="6.33499"
                           xFract="0.75059123"
                           y3="-0.00418"
                           yFract="-0.00049526"
                           z3="4.25722"
                           zFract="0.19159406"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="-0.00701"
                           xFract="-0.00083057"
                           y3="2.12209"
                           yFract="0.25143246"
                           z3="4.23568"
                           zFract="0.19062466"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="-0.03186"
                           xFract="-0.00377488"
                           y3="6.36144"
                           yFract="0.75372512"
                           z3="8.52234"
                           zFract="0.38354365"/>
                     <atom elementType="O"
                           id="a41"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a42"
                           x3="0.06861"
                           xFract="0.00812915"
                           y3="2.07907"
                           yFract="0.24633531"
                           z3="6.49513"
                           zFract="0.29231008"/>
                     <atom elementType="O"
                           id="a43"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a44"
                           x3="2.03271"
                           xFract="0.24084242"
                           y3="0.00736"
                           yFract="0.00087204"
                           z3="6.46179"
                           zFract="0.29080963"/>
                     <atom elementType="O"
                           id="a45"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a46"
                           x3="0.01612"
                           xFract="0.00190995"
                           y3="0.06908"
                           yFract="0.00818483"
                           z3="4.2482"
                           zFract="0.19118812"/>
                     <atom elementType="O"
                           id="a47"
                           x3="-0.04702"
                           xFract="-0.00557109"
                           y3="0.02788"
                           yFract="0.00330332"
                           z3="8.54908"
                           zFract="0.38474707"/>
                     <atom elementType="O"
                           id="a48"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a49"
                           x3="2.16531"
                           xFract="0.25655332"
                           y3="2.1266"
                           yFract="0.25196682"
                           z3="4.23375"
                           zFract="0.1905378"/>
                     <atom elementType="O"
                           id="a50"
                           x3="2.10886"
                           xFract="0.24986493"
                           y3="2.1363"
                           yFract="0.25311611"
                           z3="8.57481"
                           zFract="0.38590504"/>
                     <atom elementType="O"
                           id="a51"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a52"
                           x3="4.19237"
                           xFract="0.4967263"
                           y3="2.11125"
                           yFract="0.2501481"
                           z3="6.40812"
                           zFract="0.28839424"/>
                     <atom elementType="O"
                           id="a53"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
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                     <bond atomRefs2="a25 a65" order="S"/>
                     <bond atomRefs2="a26 a66" order="S"/>
                     <bond atomRefs2="a26 a61" order="S"/>
                     <bond atomRefs2="a26 a69" order="S"/>
                     <bond atomRefs2="a26 a62" order="S"/>
                     <bond atomRefs2="a27 a78" order="S"/>
                     <bond atomRefs2="a27 a73" order="S"/>
                     <bond atomRefs2="a27 a75" order="S"/>
                     <bond atomRefs2="a27 a58" order="S"/>
                     <bond atomRefs2="a28 a74" order="S"/>
                     <bond atomRefs2="a28 a72" order="S"/>
                     <bond atomRefs2="a29 a54" order="S"/>
                     <bond atomRefs2="a29 a52" order="S"/>
                     <bond atomRefs2="a30 a65" order="S"/>
                     <bond atomRefs2="a30 a61" order="S"/>
                     <bond atomRefs2="a30 a63" order="S"/>
                     <bond atomRefs2="a30 a41" order="S"/>
                     <bond atomRefs2="a31 a71" order="S"/>
                     <bond atomRefs2="a31 a75" order="S"/>
                     <bond atomRefs2="a31 a78" order="S"/>
                     <bond atomRefs2="a31 a68" order="S"/>
                     <bond atomRefs2="a32 a70" order="S"/>
                     <bond atomRefs2="a32 a64" order="S"/>
                     <bond atomRefs2="a32 a67" order="S"/>
                     <bond atomRefs2="a32 a50" order="S"/>
                     <bond atomRefs2="a32 a77" order="S"/>
                     <bond atomRefs2="a33 a59" order="S"/>
                     <bond atomRefs2="a33 a60" order="S"/>
                     <bond atomRefs2="a33 a54" order="S"/>
                     <bond atomRefs2="a33 a52" order="S"/>
                     <bond atomRefs2="a33 a74" order="S"/>
                     <bond atomRefs2="a34 a76" order="S"/>
                     <bond atomRefs2="a34 a72" order="S"/>
                     <bond atomRefs2="a34 a71" order="S"/>
                     <bond atomRefs2="a34 a79" order="S"/>
                     <bond atomRefs2="a34 a69" order="S"/>
                     <bond atomRefs2="a35 a77" order="S"/>
                     <bond atomRefs2="a35 a74" order="S"/>
                     <bond atomRefs2="a35 a80" order="S"/>
                     <bond atomRefs2="a35 a60" order="S"/>
                     <bond atomRefs2="a36 a78" order="S"/>
                     <bond atomRefs2="a36 a79" order="S"/>
                     <bond atomRefs2="a36 a73" order="S"/>
                     <bond atomRefs2="a36 a71" order="S"/>
                     <bond atomRefs2="a37 a46" order="S"/>
                     <bond atomRefs2="a37 a44" order="S"/>
                     <bond atomRefs2="a37 a43" order="S"/>
                     <bond atomRefs2="a37 a49" order="S"/>
                     <bond atomRefs2="a37 a56" order="S"/>
                     <bond atomRefs2="a38 a59" order="S"/>
                     <bond atomRefs2="a38 a54" order="S"/>
                     <bond atomRefs2="a38 a56" order="S"/>
                     <bond atomRefs2="a38 a53" order="S"/>
                     <bond atomRefs2="a39 a66" order="S"/>
                     <bond atomRefs2="a39 a46" order="S"/>
                     <bond atomRefs2="a39 a41" order="S"/>
                     <bond atomRefs2="a39 a49" order="S"/>
                     <bond atomRefs2="a40 a62" order="S"/>
                     <bond atomRefs2="a40 a67" order="S"/>
                     <bond atomRefs2="a40 a70" order="S"/>
                  </bondArray>
                  <formula concise="Cu10Mg10Ni10O40Zn10">
                     <atomArray count="10 10 10 40 10" elementType="Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.30">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ni"
                           id="a1"
                           x3="2.10995"
                           xFract="0.24999408"
                           y3="2.12964"
                           yFract="0.25232701"
                           z3="6.41848"
                           zFract="0.28886049"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="-0.02605"
                           xFract="-0.00308649"
                           y3="-0.00057"
                           yFract="-0.00006754"
                           z3="6.41988"
                           zFract="0.28892349"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.21858"
                           xFract="0.49983175"
                           y3="6.40801"
                           yFract="0.75924289"
                           z3="8.51794"
                           zFract="0.38334563"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="-0.00868"
                           xFract="-0.00102844"
                           y3="2.11814"
                           yFract="0.25096445"
                           z3="8.52287"
                           zFract="0.38356751"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="-0.01022"
                           xFract="-0.0012109"
                           y3="4.23801"
                           yFract="0.50213389"
                           z3="6.40445"
                           zFract="0.28822907"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.23757"
                           xFract="0.50208175"
                           y3="2.10062"
                           yFract="0.24888863"
                           z3="4.30197"
                           zFract="0.19360801"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="2.08691"
                           xFract="0.24726422"
                           y3="6.35156"
                           yFract="0.7525545"
                           z3="6.41063"
                           zFract="0.2885072"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.10341"
                           xFract="0.24921919"
                           y3="0.02171"
                           yFract="0.00257227"
                           z3="8.53698"
                           zFract="0.38420252"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="2.08917"
                           xFract="0.24753199"
                           y3="4.2287"
                           yFract="0.50103081"
                           z3="4.26775"
                           zFract="0.19206796"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.24479"
                           xFract="0.5029372"
                           y3="4.24925"
                           yFract="0.50346564"
                           z3="6.37064"
                           zFract="0.28670747"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.21853"
                           xFract="0.49982583"
                           y3="2.09919"
                           yFract="0.24871919"
                           z3="8.48918"
                           zFract="0.38205131"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.34884"
                           xFract="0.75223223"
                           y3="4.22412"
                           yFract="0.50048815"
                           z3="4.20276"
                           zFract="0.18914311"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="6.29713"
                           xFract="0.74610545"
                           y3="0.02185"
                           yFract="0.00258886"
                           z3="8.78244"
                           zFract="0.39524932"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="0.00228"
                           xFract="0.00027014"
                           y3="6.32412"
                           yFract="0.74930332"
                           z3="4.2265"
                           zFract="0.19021152"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="6.32486"
                           xFract="0.749391"
                           y3="6.35938"
                           yFract="0.75348104"
                           z3="6.47262"
                           zFract="0.29129703"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.2632"
                           xFract="0.50511848"
                           y3="-0.01355"
                           yFract="-0.00160545"
                           z3="6.46868"
                           zFract="0.29111971"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="2.12648"
                           xFract="0.25195261"
                           y3="4.24237"
                           yFract="0.50265047"
                           z3="8.51064"
                           zFract="0.3830171"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.34965"
                           xFract="0.7523282"
                           y3="2.08488"
                           yFract="0.2470237"
                           z3="6.46389"
                           zFract="0.29090414"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.23744"
                           xFract="0.50206635"
                           y3="6.33722"
                           yFract="0.75085545"
                           z3="4.24981"
                           zFract="0.19126058"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.30139"
                           xFract="0.74661019"
                           y3="4.27652"
                           yFract="0.50669668"
                           z3="8.56196"
                           zFract="0.38532673"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="2.12939"
                           xFract="0.25229739"
                           y3="0.01715"
                           yFract="0.00203199"
                           z3="4.31369"
                           zFract="0.19413546"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="6.33012"
                           xFract="0.75001422"
                           y3="-0.00439"
                           yFract="-0.00052014"
                           z3="4.25813"
                           zFract="0.19163501"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="-0.00733"
                           xFract="-0.00086848"
                           y3="2.12488"
                           yFract="0.25176303"
                           z3="4.23475"
                           zFract="0.19058281"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="-0.03285"
                           xFract="-0.00389218"
                           y3="6.3611"
                           yFract="0.75368483"
                           z3="8.52515"
                           zFract="0.38367012"/>
                     <atom elementType="O"
                           id="a41"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a42"
                           x3="0.0657"
                           xFract="0.00778436"
                           y3="2.08934"
                           yFract="0.24755213"
                           z3="6.49661"
                           zFract="0.29237669"/>
                     <atom elementType="O"
                           id="a43"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a44"
                           x3="2.04099"
                           xFract="0.24182346"
                           y3="0.00962"
                           yFract="0.00113981"
                           z3="6.47048"
                           zFract="0.29120072"/>
                     <atom elementType="O"
                           id="a45"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a46"
                           x3="0.01488"
                           xFract="0.00176303"
                           y3="0.06824"
                           yFract="0.00808531"
                           z3="4.25771"
                           zFract="0.19161611"/>
                     <atom elementType="O"
                           id="a47"
                           x3="-0.05246"
                           xFract="-0.00621564"
                           y3="0.03034"
                           yFract="0.00359479"
                           z3="8.54411"
                           zFract="0.3845234"/>
                     <atom elementType="O"
                           id="a48"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a49"
                           x3="2.16377"
                           xFract="0.25637085"
                           y3="2.12873"
                           yFract="0.25221919"
                           z3="4.23814"
                           zFract="0.19073537"/>
                     <atom elementType="O"
                           id="a50"
                           x3="2.10823"
                           xFract="0.24979028"
                           y3="2.13649"
                           yFract="0.25313863"
                           z3="8.57863"
                           zFract="0.38607696"/>
                     <atom elementType="O"
                           id="a51"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a52"
                           x3="4.19267"
                           xFract="0.49676185"
                           y3="2.1032"
                           yFract="0.24919431"
                           z3="6.41736"
                           zFract="0.28881008"/>
                     <atom elementType="O"
                           id="a53"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
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                           x3="6.40227"
                           xFract="0.7585628"
                           y3="-0.05317"
                           yFract="-0.00629976"
                           z3="6.31573"
                           zFract="0.28423627"/>
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
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                           xFract="0.50070972"
                           y3="0.01021"
                           yFract="0.00120972"
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                           zFract="0.1870216"/>
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                           xFract="0.49952488"
                           y3="0.02391"
                           yFract="0.00283294"
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                           zFract="0.3949595"/>
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                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
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                           xFract="0.74625355"
                           y3="2.14982"
                           yFract="0.25471801"
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                           zFract="0.19696715"/>
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                           id="a60"
                           x3="6.32691"
                           xFract="0.74963389"
                           y3="2.07213"
                           yFract="0.24551303"
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                           zFract="0.38541539"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.0056173"
                           y3="6.35914"
                           yFract="0.75345261"
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                           zFract="0.28637489"/>
                     <atom elementType="O"
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a64"
                           x3="2.09843"
                           xFract="0.24862915"
                           y3="4.23917"
                           yFract="0.50227133"
                           z3="6.38093"
                           zFract="0.28717057"/>
                     <atom elementType="O"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a66"
                           x3="0.06912"
                           xFract="0.00818957"
                           y3="4.16457"
                           yFract="0.49343246"
                           z3="4.38795"
                           zFract="0.1974775"/>
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                           xFract="-0.00805924"
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                           yFract="0.50115995"
                           z3="8.48497"
                           zFract="0.38186184"/>
                     <atom elementType="O"
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
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                           x3="2.07619"
                           xFract="0.24599408"
                           y3="6.33008"
                           yFract="0.75000948"
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                           zFract="0.19219577"/>
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                           x3="2.08148"
                           xFract="0.24662085"
                           y3="6.34589"
                           yFract="0.7518827"
                           z3="8.55585"
                           zFract="0.38505176"/>
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
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                     <atom elementType="O"
                           id="a72"
                           x3="4.14973"
                           xFract="0.49167417"
                           y3="6.3556"
                           yFract="0.75303318"
                           z3="6.43414"
                           zFract="0.28956526"/>
                     <atom elementType="O"
                           id="a73"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a74"
                           x3="6.35473"
                           xFract="0.75293009"
                           y3="4.29264"
                           yFract="0.50860664"
                           z3="6.36642"
                           zFract="0.28651755"/>
                     <atom elementType="O"
                           id="a75"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a76"
                           x3="4.1301"
                           xFract="0.48934834"
                           y3="4.21597"
                           yFract="0.49952251"
                           z3="4.26489"
                           zFract="0.19193924"/>
                     <atom elementType="O"
                           id="a77"
                           x3="4.26276"
                           xFract="0.50506635"
                           y3="4.22702"
                           yFract="0.50083175"
                           z3="8.4933"
                           zFract="0.38223672"/>
                     <atom elementType="O"
                           id="a78"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a79"
                           x3="6.38022"
                           xFract="0.75595024"
                           y3="6.29096"
                           yFract="0.74537441"
                           z3="4.19584"
                           zFract="0.18883168"/>
                     <atom elementType="O"
                           id="a80"
                           x3="6.31223"
                           xFract="0.74789455"
                           y3="6.42152"
                           yFract="0.7608436"
                           z3="8.70053"
                           zFract="0.39156301"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a44" order="S"/>
                     <bond atomRefs2="a1 a42" order="S"/>
                     <bond atomRefs2="a1 a64" order="S"/>
                     <bond atomRefs2="a1 a52" order="S"/>
                     <bond atomRefs2="a2 a68" order="S"/>
                     <bond atomRefs2="a2 a63" order="S"/>
                     <bond atomRefs2="a2 a65" order="S"/>
                     <bond atomRefs2="a2 a48" order="S"/>
                     <bond atomRefs2="a2 a75" order="S"/>
                     <bond atomRefs2="a3 a68" order="S"/>
                     <bond atomRefs2="a3 a63" order="S"/>
                     <bond atomRefs2="a3 a61" order="S"/>
                     <bond atomRefs2="a3 a71" order="S"/>
                     <bond atomRefs2="a4 a44" order="S"/>
                     <bond atomRefs2="a4 a42" order="S"/>
                     <bond atomRefs2="a4 a47" order="S"/>
                     <bond atomRefs2="a5 a51" order="S"/>
                     <bond atomRefs2="a5 a55" order="S"/>
                     <bond atomRefs2="a5 a58" order="S"/>
                     <bond atomRefs2="a5 a75" order="S"/>
                     <bond atomRefs2="a5 a48" order="S"/>
                     <bond atomRefs2="a6 a72" order="S"/>
                     <bond atomRefs2="a6 a80" order="S"/>
                     <bond atomRefs2="a6 a70" order="S"/>
                     <bond atomRefs2="a7 a43" order="S"/>
                     <bond atomRefs2="a7 a48" order="S"/>
                     <bond atomRefs2="a7 a45" order="S"/>
                     <bond atomRefs2="a7 a55" order="S"/>
                     <bond atomRefs2="a8 a42" order="S"/>
                     <bond atomRefs2="a8 a47" order="S"/>
                     <bond atomRefs2="a8 a50" order="S"/>
                     <bond atomRefs2="a8 a67" order="S"/>
                     <bond atomRefs2="a9 a58" order="S"/>
                     <bond atomRefs2="a9 a53" order="S"/>
                     <bond atomRefs2="a9 a55" order="S"/>
                     <bond atomRefs2="a10 a66" order="S"/>
                     <bond atomRefs2="a10 a62" order="S"/>
                     <bond atomRefs2="a10 a67" order="S"/>
                     <bond atomRefs2="a10 a64" order="S"/>
                     <bond atomRefs2="a10 a42" order="S"/>
                     <bond atomRefs2="a11 a56" order="S"/>
                     <bond atomRefs2="a11 a55" order="S"/>
                     <bond atomRefs2="a11 a51" order="S"/>
                     <bond atomRefs2="a11 a53" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a12 a76" order="S"/>
                     <bond atomRefs2="a12 a75" order="S"/>
                     <bond atomRefs2="a12 a71" order="S"/>
                     <bond atomRefs2="a12 a73" order="S"/>
                     <bond atomRefs2="a12 a51" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a12 a63" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a76" order="S"/>
                     <bond atomRefs2="a13 a59" order="S"/>
                     <bond atomRefs2="a13 a52" order="S"/>
                     <bond atomRefs2="a13 a56" order="S"/>
                     <bond atomRefs2="a13 a51" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a49" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a69" order="S"/>
                     <bond atomRefs2="a14 a70" order="S"/>
                     <bond atomRefs2="a14 a64" order="S"/>
                     <bond atomRefs2="a14 a62" order="S"/>
                     <bond atomRefs2="a14 a72" order="S"/>
                     <bond atomRefs2="a14 a18" order="S"/>
                     <bond atomRefs2="a15 a49" order="S"/>
                     <bond atomRefs2="a15 a43" order="S"/>
                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a15 a41" order="S"/>
                     <bond atomRefs2="a15 a19" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a63" order="S"/>
                     <bond atomRefs2="a15 a51" order="S"/>
                     <bond atomRefs2="a16 a44" order="S"/>
                     <bond atomRefs2="a16 a50" order="S"/>
                     <bond atomRefs2="a16 a47" order="S"/>
                     <bond atomRefs2="a16 a57" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                     <bond atomRefs2="a17 a76" order="S"/>
                     <bond atomRefs2="a17 a66" order="S"/>
                     <bond atomRefs2="a17 a69" order="S"/>
                     <bond atomRefs2="a17 a64" order="S"/>
                     <bond atomRefs2="a17 a63" order="S"/>
                     <bond atomRefs2="a17 a49" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                     <bond atomRefs2="a18 a76" order="S"/>
                     <bond atomRefs2="a18 a77" order="S"/>
                     <bond atomRefs2="a18 a72" order="S"/>
                     <bond atomRefs2="a18 a74" order="S"/>
                     <bond atomRefs2="a18 a52" order="S"/>
                     <bond atomRefs2="a18 a20" order="S"/>
                     <bond atomRefs2="a18 a64" order="S"/>
                     <bond atomRefs2="a19 a46" order="S"/>
                     <bond atomRefs2="a19 a45" order="S"/>
                     <bond atomRefs2="a19 a41" order="S"/>
                     <bond atomRefs2="a19 a43" order="S"/>
                     <bond atomRefs2="a20 a57" order="S"/>
                     <bond atomRefs2="a20 a52" order="S"/>
                     <bond atomRefs2="a20 a60" order="S"/>
                     <bond atomRefs2="a20 a33" order="S"/>
                     <bond atomRefs2="a20 a77" order="S"/>
                     <bond atomRefs2="a20 a50" order="S"/>
                     <bond atomRefs2="a21 a59" order="S"/>
                     <bond atomRefs2="a21 a74" order="S"/>
                     <bond atomRefs2="a21 a79" order="S"/>
                     <bond atomRefs2="a21 a73" order="S"/>
                     <bond atomRefs2="a22 a60" order="S"/>
                     <bond atomRefs2="a22 a57" order="S"/>
                     <bond atomRefs2="a23 a61" order="S"/>
                     <bond atomRefs2="a23 a65" order="S"/>
                     <bond atomRefs2="a23 a68" order="S"/>
                     <bond atomRefs2="a24 a58" order="S"/>
                     <bond atomRefs2="a24 a53" order="S"/>
                     <bond atomRefs2="a24 a51" order="S"/>
                     <bond atomRefs2="a24 a73" order="S"/>
                     <bond atomRefs2="a25 a41" order="S"/>
                     <bond atomRefs2="a25 a45" order="S"/>
                     <bond atomRefs2="a25 a48" order="S"/>
                     <bond atomRefs2="a25 a65" order="S"/>
                     <bond atomRefs2="a26 a66" order="S"/>
                     <bond atomRefs2="a26 a61" order="S"/>
                     <bond atomRefs2="a26 a69" order="S"/>
                     <bond atomRefs2="a26 a62" order="S"/>
                     <bond atomRefs2="a27 a78" order="S"/>
                     <bond atomRefs2="a27 a73" order="S"/>
                     <bond atomRefs2="a27 a75" order="S"/>
                     <bond atomRefs2="a27 a58" order="S"/>
                     <bond atomRefs2="a28 a74" order="S"/>
                     <bond atomRefs2="a28 a72" order="S"/>
                     <bond atomRefs2="a29 a54" order="S"/>
                     <bond atomRefs2="a29 a52" order="S"/>
                     <bond atomRefs2="a30 a65" order="S"/>
                     <bond atomRefs2="a30 a61" order="S"/>
                     <bond atomRefs2="a30 a63" order="S"/>
                     <bond atomRefs2="a30 a41" order="S"/>
                     <bond atomRefs2="a31 a71" order="S"/>
                     <bond atomRefs2="a31 a75" order="S"/>
                     <bond atomRefs2="a31 a78" order="S"/>
                     <bond atomRefs2="a31 a68" order="S"/>
                     <bond atomRefs2="a32 a70" order="S"/>
                     <bond atomRefs2="a32 a64" order="S"/>
                     <bond atomRefs2="a32 a67" order="S"/>
                     <bond atomRefs2="a32 a50" order="S"/>
                     <bond atomRefs2="a32 a77" order="S"/>
                     <bond atomRefs2="a33 a59" order="S"/>
                     <bond atomRefs2="a33 a60" order="S"/>
                     <bond atomRefs2="a33 a54" order="S"/>
                     <bond atomRefs2="a33 a52" order="S"/>
                     <bond atomRefs2="a33 a74" order="S"/>
                     <bond atomRefs2="a34 a76" order="S"/>
                     <bond atomRefs2="a34 a72" order="S"/>
                     <bond atomRefs2="a34 a71" order="S"/>
                     <bond atomRefs2="a34 a79" order="S"/>
                     <bond atomRefs2="a34 a69" order="S"/>
                     <bond atomRefs2="a35 a77" order="S"/>
                     <bond atomRefs2="a35 a74" order="S"/>
                     <bond atomRefs2="a35 a80" order="S"/>
                     <bond atomRefs2="a35 a60" order="S"/>
                     <bond atomRefs2="a36 a78" order="S"/>
                     <bond atomRefs2="a36 a79" order="S"/>
                     <bond atomRefs2="a36 a73" order="S"/>
                     <bond atomRefs2="a36 a71" order="S"/>
                     <bond atomRefs2="a37 a46" order="S"/>
                     <bond atomRefs2="a37 a44" order="S"/>
                     <bond atomRefs2="a37 a43" order="S"/>
                     <bond atomRefs2="a37 a49" order="S"/>
                     <bond atomRefs2="a37 a56" order="S"/>
                     <bond atomRefs2="a38 a59" order="S"/>
                     <bond atomRefs2="a38 a54" order="S"/>
                     <bond atomRefs2="a38 a56" order="S"/>
                     <bond atomRefs2="a38 a53" order="S"/>
                     <bond atomRefs2="a39 a66" order="S"/>
                     <bond atomRefs2="a39 a46" order="S"/>
                     <bond atomRefs2="a39 a41" order="S"/>
                     <bond atomRefs2="a39 a49" order="S"/>
                     <bond atomRefs2="a40 a62" order="S"/>
                     <bond atomRefs2="a40 a67" order="S"/>
                     <bond atomRefs2="a40 a70" order="S"/>
                  </bondArray>
                  <formula concise="Cu10Mg10Ni10O40Zn10">
                     <atomArray count="10 10 10 40 10" elementType="Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="v:magnetization">
                  <module cmlx:templateRef="magnetization">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="80">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80</array>
                     <array dataType="xsd:double" dictRef="v:coeffs" size="80">-0.000 0.014 -0.001 0.003 0.008 0.004 0.017 0.002 0.014 0.004 -0.001 -0.001 0.000 0.002 0.003 0.000 0.000 0.001 -0.001 0.004 0.001 -0.007 -0.002 -0.003 0.009 -0.003 0.014 -0.001 0.003 0.002 0.004 -0.004 -0.000 0.003 -0.003 0.000 -0.001 -0.000 -0.002 0.014 0.002 0.019 0.009 0.006 0.008 0.005 0.013 0.009 0.005 0.008 0.008 0.002 0.007 0.004 0.011 0.001 0.009 0.005 -0.002 0.008 0.004 0.013 0.009 0.008 -0.000 0.003 0.008 0.013 0.008 0.005 0.004 0.006 -0.001 0.005 0.005 0.000 0.004 0.003 0.001 0.010</array>
                     <array dataType="xsd:double" dictRef="v:coeffp" size="80">-0.002 0.013 -0.002 0.003 0.006 0.009 0.020 0.013 0.012 0.002 -0.001 -0.002 0.002 0.004 0.005 0.002 0.001 0.001 -0.002 0.005 0.001 -0.004 0.005 -0.002 0.008 -0.002 0.004 -0.002 0.002 0.002 0.005 -0.001 0.007 0.007 0.002 0.009 0.002 -0.001 0.005 0.013 0.053 0.245 0.170 0.042 0.073 0.089 0.206 0.079 0.071 0.135 0.148 0.021 0.151 0.039 0.091 0.021 0.156 0.057 0.004 0.136 0.156 0.158 0.132 0.101 -0.098 0.003 0.114 0.155 0.128 0.060 0.067 0.087 -0.081 0.074 0.019 0.003 0.057 0.015 0.064 0.170</array>
                     <array dataType="xsd:double" dictRef="v:coeffd" size="80">1.526 1.317 1.539 1.212 1.287 1.487 1.419 1.480 1.304 1.321 -0.001 -0.001 0.001 0.002 0.002 0.001 0.000 0.000 -0.001 0.001 -0.505 0.534 0.201 0.560 -0.152 0.566 -0.360 0.508 -0.309 -0.534 0.002 0.003 0.022 0.017 0.010 0.027 0.009 -0.000 0.017 0.012 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000</array>
                     <array dataType="xsd:double" dictRef="v:coefftotal" size="80">1.524 1.344 1.536 1.218 1.301 1.500 1.456 1.495 1.330 1.328 -0.003 -0.004 0.003 0.008 0.010 0.003 0.001 0.002 -0.003 0.010 -0.503 0.523 0.203 0.556 -0.136 0.561 -0.342 0.504 -0.303 -0.529 0.011 -0.002 0.029 0.027 0.009 0.036 0.010 -0.002 0.020 0.039 0.055 0.264 0.180 0.048 0.081 0.094 0.219 0.089 0.075 0.143 0.157 0.024 0.158 0.043 0.102 0.022 0.164 0.062 0.003 0.144 0.161 0.171 0.141 0.110 -0.099 0.005 0.122 0.168 0.135 0.064 0.072 0.093 -0.082 0.079 0.024 0.003 0.061 0.018 0.065 0.180</array>
                     <list cmlx:templateRef="totals">
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffs">0.341</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffp">3.520</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffd">14.525</scalar>
                        <scalar dataType="xsd:double" dictRef="v:coefftotalsum">18.387</scalar>
                     </list>
                  </module>
               </property>
               <property dictRef="cc:energies">
                  <module cmlx:templateRef="energies">
                     <array dataType="xsd:double"
                            dictRef="cc:freeEnergy"
                            size="1"
                            units="nonsi:electronvolt">-421.42909340</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-421.41650652</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-421.42279996</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">0.3552</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.1674468E-02</array>
                  </module>
               </property>
            </propertyList>
            <molecule id="final">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                  <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
               </crystal>
               <atomArray>
                  <atom elementType="Ni"
                        id="a1"
                        x3="2.10995"
                        xFract="0.24999408"
                        y3="2.12964"
                        yFract="0.25232701"
                        z3="6.41848"
                        zFract="0.28886049"/>
                  <atom elementType="Ni"
                        id="a2"
                        x3="2.1100"
                        xFract="0.2500"
                        y3="4.2200"
                        yFract="0.5000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
                        id="a3"
                        x3="2.1100"
                        xFract="0.2500"
                        y3="6.3300"
                        yFract="0.7500"
                        z3="2.10979"
                        zFract="0.09495005"/>
                  <atom elementType="Ni"
                        id="a4"
                        x3="-0.02605"
                        xFract="-0.00308649"
                        y3="-0.00057"
                        yFract="-0.00006754"
                        z3="6.41988"
                        zFract="0.28892349"/>
                  <atom elementType="Ni"
                        id="a5"
                        x3="4.2200"
                        xFract="0.5000"
                        y3="2.1100"
                        yFract="0.2500"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
                        id="a6"
                        x3="4.21858"
                        xFract="0.49983175"
                        y3="6.40801"
                        yFract="0.75924289"
                        z3="8.51794"
                        zFract="0.38334563"/>
                  <atom elementType="Ni"
                        id="a7"
                        x3="2.1100"
                        xFract="0.2500"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
                        id="a8"
                        x3="-0.00868"
                        xFract="-0.00102844"
                        y3="2.11814"
                        yFract="0.25096445"
                        z3="8.52287"
                        zFract="0.38356751"/>
                  <atom elementType="Ni"
                        id="a9"
                        x3="6.3300"
                        xFract="0.7500"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
                        id="a10"
                        x3="-0.01022"
                        xFract="-0.0012109"
                        y3="4.23801"
                        yFract="0.50213389"
                        z3="6.40445"
                        zFract="0.28822907"/>
                  <atom elementType="Mg"
                        id="a11"
                        x3="4.2200"
                        xFract="0.5000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="2.10979"
                        zFract="0.09495005"/>
                  <atom elementType="Mg"
                        id="a12"
                        x3="4.2200"
                        xFract="0.5000"
                        y3="4.2200"
                        yFract="0.5000"
                        z3="2.10979"
                        zFract="0.09495005"/>
                  <atom elementType="Mg"
                        id="a13"
                        x3="4.23757"
                        xFract="0.50208175"
                        y3="2.10062"
                        yFract="0.24888863"
                        z3="4.30197"
                        zFract="0.19360801"/>
                  <atom elementType="Mg"
                        id="a14"
                        x3="2.08691"
                        xFract="0.24726422"
                        y3="6.35156"
                        yFract="0.7525545"
                        z3="6.41063"
                        zFract="0.2885072"/>
                  <atom elementType="Mg"
                        id="a15"
                        x3="2.1100"
                        xFract="0.2500"
                        y3="2.1100"
                        yFract="0.2500"
                        z3="2.10979"
                        zFract="0.09495005"/>
                  <atom elementType="Mg"
                        id="a16"
                        x3="2.10341"
                        xFract="0.24921919"
                        y3="0.02171"
                        yFract="0.00257227"
                        z3="8.53698"
                        zFract="0.38420252"/>
                  <atom elementType="Mg"
                        id="a17"
                        x3="2.08917"
                        xFract="0.24753199"
                        y3="4.2287"
                        yFract="0.50103081"
                        z3="4.26775"
                        zFract="0.19206796"/>
                  <atom elementType="Mg"
                        id="a18"
                        x3="4.24479"
                        xFract="0.5029372"
                        y3="4.24925"
                        yFract="0.50346564"
                        z3="6.37064"
                        zFract="0.28670747"/>
                  <atom elementType="Mg"
                        id="a19"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="2.10979"
                        zFract="0.09495005"/>
                  <atom elementType="Mg"
                        id="a20"
                        x3="4.21853"
                        xFract="0.49982583"
                        y3="2.09919"
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                  <bond atomRefs2="a33 a60" order="S"/>
                  <bond atomRefs2="a33 a54" order="S"/>
                  <bond atomRefs2="a33 a52" order="S"/>
                  <bond atomRefs2="a33 a74" order="S"/>
                  <bond atomRefs2="a34 a76" order="S"/>
                  <bond atomRefs2="a34 a72" order="S"/>
                  <bond atomRefs2="a34 a71" order="S"/>
                  <bond atomRefs2="a34 a79" order="S"/>
                  <bond atomRefs2="a34 a69" order="S"/>
                  <bond atomRefs2="a35 a77" order="S"/>
                  <bond atomRefs2="a35 a74" order="S"/>
                  <bond atomRefs2="a35 a80" order="S"/>
                  <bond atomRefs2="a35 a60" order="S"/>
                  <bond atomRefs2="a36 a78" order="S"/>
                  <bond atomRefs2="a36 a79" order="S"/>
                  <bond atomRefs2="a36 a73" order="S"/>
                  <bond atomRefs2="a36 a71" order="S"/>
                  <bond atomRefs2="a37 a46" order="S"/>
                  <bond atomRefs2="a37 a44" order="S"/>
                  <bond atomRefs2="a37 a43" order="S"/>
                  <bond atomRefs2="a37 a49" order="S"/>
                  <bond atomRefs2="a37 a56" order="S"/>
                  <bond atomRefs2="a38 a59" order="S"/>
                  <bond atomRefs2="a38 a54" order="S"/>
                  <bond atomRefs2="a38 a56" order="S"/>
                  <bond atomRefs2="a38 a53" order="S"/>
                  <bond atomRefs2="a39 a66" order="S"/>
                  <bond atomRefs2="a39 a46" order="S"/>
                  <bond atomRefs2="a39 a41" order="S"/>
                  <bond atomRefs2="a39 a49" order="S"/>
                  <bond atomRefs2="a40 a62" order="S"/>
                  <bond atomRefs2="a40 a67" order="S"/>
                  <bond atomRefs2="a40 a70" order="S"/>
               </bondArray>
               <formula concise="Cu10Mg10Ni10O40Zn10">
                  <atomArray count="10 10 10 40 10" elementType="Cu Mg Ni O Zn"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">2759.510000000007</scalar>
               </property>
            </molecule>
         </module>
      </module>
   </module>
</module>
